 Entering Link 1 = C:\G09W\l1.exe PID=      1048.
  
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 Cite this work as:
 Gaussian 09, Revision A.02,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
 
 ******************************************
 Gaussian 09:  IA32W-G09RevA.02 11-Jun-2009
                23-Feb-2022 
 ******************************************
 %chk=C:\Users\Alejandro Morales\Desktop\Ligands Covid\Ligandos paper 2\Insoine.c
 hk
 ---------------------------
 # opt am1 geom=connectivity
 ---------------------------
 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=2,16=1,25=1,41=700000,71=1/1,2,3;
 4/35=1/1;
 5/5=2,35=1,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3;
 4/5=5,16=3,35=1/1;
 5/5=2,35=1,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 -------------
 Molecule Name
 -------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 O                     2.0418    0.5031    0.979 
 O                     1.2061   -2.2593   -1.1775 
 O                     3.4486   -2.1193    0.4112 
 O                     3.7819    2.609     0.3557 
 O                    -4.5999    1.3539   -0.419 
 N                    -0.2458    0.275     0.159 
 N                    -1.6809    1.9081   -0.3692 
 N                    -1.7846   -1.5579    0.544 
 N                    -4.051    -0.8292    0.1999 
 C                     1.7128   -0.9859   -0.8309 
 C                     1.0719   -0.412     0.4285 
 C                     3.18     -1.0152   -0.4517 
 C                     3.3267    0.2641    0.3623 
 C                     3.6798    1.4761   -0.4888 
 C                    -1.4913   -0.2767    0.223 
 C                    -0.4121    1.5903   -0.2007 
 C                    -2.3485    0.7485   -0.106 
 C                    -3.7675    0.5019   -0.1347 
 C                    -3.068    -1.7741    0.5161 
 H                     1.5574   -0.3112   -1.6817 
 H                     0.8536   -1.1791    1.1811 
 H                     3.85     -1.091    -1.3129 
 H                     4.051     0.1606    1.1783 
 H                     2.9041    1.686    -1.2318 
 H                     4.6373    1.3297   -0.998 
 H                     1.7408   -2.5941   -1.9173 
 H                     4.3891   -2.0756    0.655 
 H                     0.4229    2.2656   -0.3275 
 H                     4.0102    3.3675   -0.2082 
 H                    -3.4898   -2.7637    0.7508 
 H                    -5.024    -1.1213    0.2123 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,11)                 1.4426         estimate D2E/DX2                !
 ! R2    R(1,13)                 1.4451         estimate D2E/DX2                !
 ! R3    R(2,10)                 1.4137         estimate D2E/DX2                !
 ! R4    R(2,26)                 0.9723         estimate D2E/DX2                !
 ! R5    R(3,12)                 1.4268         estimate D2E/DX2                !
 ! R6    R(3,27)                 0.9726         estimate D2E/DX2                !
 ! R7    R(4,14)                 1.4167         estimate D2E/DX2                !
 ! R8    R(4,29)                 0.9723         estimate D2E/DX2                !
 ! R9    R(5,18)                 1.2246         estimate D2E/DX2                !
 ! R10   R(6,11)                 1.5103         estimate D2E/DX2                !
 ! R11   R(6,15)                 1.3637         estimate D2E/DX2                !
 ! R12   R(6,16)                 1.3737         estimate D2E/DX2                !
 ! R13   R(7,16)                 1.3188         estimate D2E/DX2                !
 ! R14   R(7,17)                 1.3637         estimate D2E/DX2                !
 ! R15   R(8,15)                 1.353          estimate D2E/DX2                !
 ! R16   R(8,19)                 1.3018         estimate D2E/DX2                !
 ! R17   R(9,18)                 1.4015         estimate D2E/DX2                !
 ! R18   R(9,19)                 1.3997         estimate D2E/DX2                !
 ! R19   R(9,31)                 1.016          estimate D2E/DX2                !
 ! R20   R(10,11)                1.5252         estimate D2E/DX2                !
 ! R21   R(10,12)                1.5157         estimate D2E/DX2                !
 ! R22   R(10,20)                1.0969         estimate D2E/DX2                !
 ! R23   R(11,21)                1.0966         estimate D2E/DX2                !
 ! R24   R(12,13)                1.5234         estimate D2E/DX2                !
 ! R25   R(12,22)                1.0938         estimate D2E/DX2                !
 ! R26   R(13,14)                1.5225         estimate D2E/DX2                !
 ! R27   R(13,23)                1.096          estimate D2E/DX2                !
 ! R28   R(14,24)                1.0944         estimate D2E/DX2                !
 ! R29   R(14,25)                1.0943         estimate D2E/DX2                !
 ! R30   R(15,17)                1.3763         estimate D2E/DX2                !
 ! R31   R(16,28)                1.0814         estimate D2E/DX2                !
 ! R32   R(17,18)                1.4406         estimate D2E/DX2                !
 ! R33   R(19,30)                1.101          estimate D2E/DX2                !
 ! A1    A(11,1,13)            109.2701         estimate D2E/DX2                !
 ! A2    A(10,2,26)            107.435          estimate D2E/DX2                !
 ! A3    A(12,3,27)            107.3903         estimate D2E/DX2                !
 ! A4    A(14,4,29)            107.1591         estimate D2E/DX2                !
 ! A5    A(11,6,15)            127.1895         estimate D2E/DX2                !
 ! A6    A(11,6,16)            126.0077         estimate D2E/DX2                !
 ! A7    A(15,6,16)            106.8028         estimate D2E/DX2                !
 ! A8    A(16,7,17)            103.9705         estimate D2E/DX2                !
 ! A9    A(15,8,19)            111.4633         estimate D2E/DX2                !
 ! A10   A(18,9,19)            123.5764         estimate D2E/DX2                !
 ! A11   A(18,9,31)            118.0156         estimate D2E/DX2                !
 ! A12   A(19,9,31)            118.408          estimate D2E/DX2                !
 ! A13   A(2,10,11)            113.0033         estimate D2E/DX2                !
 ! A14   A(2,10,12)            113.01           estimate D2E/DX2                !
 ! A15   A(2,10,20)            108.247          estimate D2E/DX2                !
 ! A16   A(11,10,12)           101.9733         estimate D2E/DX2                !
 ! A17   A(11,10,20)           110.4558         estimate D2E/DX2                !
 ! A18   A(12,10,20)           110.0644         estimate D2E/DX2                !
 ! A19   A(1,11,6)             111.4775         estimate D2E/DX2                !
 ! A20   A(1,11,10)            105.7398         estimate D2E/DX2                !
 ! A21   A(1,11,21)            108.4019         estimate D2E/DX2                !
 ! A22   A(6,11,10)            112.9822         estimate D2E/DX2                !
 ! A23   A(6,11,21)            105.485          estimate D2E/DX2                !
 ! A24   A(10,11,21)           112.7767         estimate D2E/DX2                !
 ! A25   A(3,12,10)            110.3952         estimate D2E/DX2                !
 ! A26   A(3,12,13)            107.9722         estimate D2E/DX2                !
 ! A27   A(3,12,22)            107.8931         estimate D2E/DX2                !
 ! A28   A(10,12,13)           102.1613         estimate D2E/DX2                !
 ! A29   A(10,12,22)           113.4107         estimate D2E/DX2                !
 ! A30   A(13,12,22)           114.8302         estimate D2E/DX2                !
 ! A31   A(1,13,12)            106.337          estimate D2E/DX2                !
 ! A32   A(1,13,14)            108.2466         estimate D2E/DX2                !
 ! A33   A(1,13,23)            106.5878         estimate D2E/DX2                !
 ! A34   A(12,13,14)           113.0878         estimate D2E/DX2                !
 ! A35   A(12,13,23)           112.468          estimate D2E/DX2                !
 ! A36   A(14,13,23)           109.7621         estimate D2E/DX2                !
 ! A37   A(4,14,13)            108.6672         estimate D2E/DX2                !
 ! A38   A(4,14,24)            107.6014         estimate D2E/DX2                !
 ! A39   A(4,14,25)            108.7414         estimate D2E/DX2                !
 ! A40   A(13,14,24)           111.5801         estimate D2E/DX2                !
 ! A41   A(13,14,25)           110.8882         estimate D2E/DX2                !
 ! A42   A(24,14,25)           109.2635         estimate D2E/DX2                !
 ! A43   A(6,15,8)             126.3144         estimate D2E/DX2                !
 ! A44   A(6,15,17)            104.8492         estimate D2E/DX2                !
 ! A45   A(8,15,17)            128.8364         estimate D2E/DX2                !
 ! A46   A(6,16,7)             112.3744         estimate D2E/DX2                !
 ! A47   A(6,16,28)            122.3553         estimate D2E/DX2                !
 ! A48   A(7,16,28)            125.27           estimate D2E/DX2                !
 ! A49   A(7,17,15)            112.0032         estimate D2E/DX2                !
 ! A50   A(7,17,18)            128.6052         estimate D2E/DX2                !
 ! A51   A(15,17,18)           119.3916         estimate D2E/DX2                !
 ! A52   A(5,18,9)             125.3612         estimate D2E/DX2                !
 ! A53   A(5,18,17)            123.7171         estimate D2E/DX2                !
 ! A54   A(9,18,17)            110.9216         estimate D2E/DX2                !
 ! A55   A(8,19,9)             125.8107         estimate D2E/DX2                !
 ! A56   A(8,19,30)            121.4921         estimate D2E/DX2                !
 ! A57   A(9,19,30)            112.6972         estimate D2E/DX2                !
 ! D1    D(13,1,11,6)         -138.1172         estimate D2E/DX2                !
 ! D2    D(13,1,11,10)         -14.9682         estimate D2E/DX2                !
 ! D3    D(13,1,11,21)         106.2075         estimate D2E/DX2                !
 ! D4    D(11,1,13,12)          -9.2168         estimate D2E/DX2                !
 ! D5    D(11,1,13,14)         112.5803         estimate D2E/DX2                !
 ! D6    D(11,1,13,23)        -129.4059         estimate D2E/DX2                !
 ! D7    D(26,2,10,11)        -173.128          estimate D2E/DX2                !
 ! D8    D(26,2,10,12)         -57.9676         estimate D2E/DX2                !
 ! D9    D(26,2,10,20)          64.2055         estimate D2E/DX2                !
 ! D10   D(27,3,12,10)        -177.7484         estimate D2E/DX2                !
 ! D11   D(27,3,12,13)         -66.8392         estimate D2E/DX2                !
 ! D12   D(27,3,12,22)          57.8162         estimate D2E/DX2                !
 ! D13   D(29,4,14,13)         179.8215         estimate D2E/DX2                !
 ! D14   D(29,4,14,24)         -59.2163         estimate D2E/DX2                !
 ! D15   D(29,4,14,25)          59.0216         estimate D2E/DX2                !
 ! D16   D(15,6,11,1)         -148.4042         estimate D2E/DX2                !
 ! D17   D(15,6,11,10)          92.6807         estimate D2E/DX2                !
 ! D18   D(15,6,11,21)         -30.9512         estimate D2E/DX2                !
 ! D19   D(16,6,11,1)           31.5782         estimate D2E/DX2                !
 ! D20   D(16,6,11,10)         -87.3369         estimate D2E/DX2                !
 ! D21   D(16,6,11,21)         149.0312         estimate D2E/DX2                !
 ! D22   D(11,6,15,8)            0.0205         estimate D2E/DX2                !
 ! D23   D(11,6,15,17)        -179.9909         estimate D2E/DX2                !
 ! D24   D(16,6,15,8)         -179.9646         estimate D2E/DX2                !
 ! D25   D(16,6,15,17)           0.024          estimate D2E/DX2                !
 ! D26   D(11,6,16,7)          179.9948         estimate D2E/DX2                !
 ! D27   D(11,6,16,28)           0.1911         estimate D2E/DX2                !
 ! D28   D(15,6,16,7)           -0.0198         estimate D2E/DX2                !
 ! D29   D(15,6,16,28)        -179.8235         estimate D2E/DX2                !
 ! D30   D(17,7,16,6)            0.0063         estimate D2E/DX2                !
 ! D31   D(17,7,16,28)         179.8032         estimate D2E/DX2                !
 ! D32   D(16,7,17,15)           0.0098         estimate D2E/DX2                !
 ! D33   D(16,7,17,18)         179.9953         estimate D2E/DX2                !
 ! D34   D(19,8,15,6)         -179.9893         estimate D2E/DX2                !
 ! D35   D(19,8,15,17)           0.0249         estimate D2E/DX2                !
 ! D36   D(15,8,19,9)           -0.015          estimate D2E/DX2                !
 ! D37   D(15,8,19,30)         179.985          estimate D2E/DX2                !
 ! D38   D(19,9,18,5)          179.8466         estimate D2E/DX2                !
 ! D39   D(19,9,18,17)           0.0041         estimate D2E/DX2                !
 ! D40   D(31,9,18,5)           -0.1217         estimate D2E/DX2                !
 ! D41   D(31,9,18,17)        -179.9643         estimate D2E/DX2                !
 ! D42   D(18,9,19,8)            0.002          estimate D2E/DX2                !
 ! D43   D(18,9,19,30)        -179.998          estimate D2E/DX2                !
 ! D44   D(31,9,19,8)          179.9702         estimate D2E/DX2                !
 ! D45   D(31,9,19,30)          -0.0298         estimate D2E/DX2                !
 ! D46   D(2,10,11,1)          154.5399         estimate D2E/DX2                !
 ! D47   D(2,10,11,6)          -83.2702         estimate D2E/DX2                !
 ! D48   D(2,10,11,21)          36.242          estimate D2E/DX2                !
 ! D49   D(12,10,11,1)          32.9299         estimate D2E/DX2                !
 ! D50   D(12,10,11,6)         155.1197         estimate D2E/DX2                !
 ! D51   D(12,10,11,21)        -85.3681         estimate D2E/DX2                !
 ! D52   D(20,10,11,1)         -84.0329         estimate D2E/DX2                !
 ! D53   D(20,10,11,6)          38.1569         estimate D2E/DX2                !
 ! D54   D(20,10,11,21)        157.6691         estimate D2E/DX2                !
 ! D55   D(2,10,12,3)          -44.2939         estimate D2E/DX2                !
 ! D56   D(2,10,12,13)        -158.9311         estimate D2E/DX2                !
 ! D57   D(2,10,12,22)          76.9156         estimate D2E/DX2                !
 ! D58   D(11,10,12,3)          77.3116         estimate D2E/DX2                !
 ! D59   D(11,10,12,13)        -37.3256         estimate D2E/DX2                !
 ! D60   D(11,10,12,22)       -161.4788         estimate D2E/DX2                !
 ! D61   D(20,10,12,3)        -165.4433         estimate D2E/DX2                !
 ! D62   D(20,10,12,13)         79.9195         estimate D2E/DX2                !
 ! D63   D(20,10,12,22)        -44.2337         estimate D2E/DX2                !
 ! D64   D(3,12,13,1)          -86.8902         estimate D2E/DX2                !
 ! D65   D(3,12,13,14)         154.4477         estimate D2E/DX2                !
 ! D66   D(3,12,13,23)          29.4152         estimate D2E/DX2                !
 ! D67   D(10,12,13,1)          29.513          estimate D2E/DX2                !
 ! D68   D(10,12,13,14)        -89.1492         estimate D2E/DX2                !
 ! D69   D(10,12,13,23)        145.8184         estimate D2E/DX2                !
 ! D70   D(22,12,13,1)         152.7123         estimate D2E/DX2                !
 ! D71   D(22,12,13,14)         34.0502         estimate D2E/DX2                !
 ! D72   D(22,12,13,23)        -90.9823         estimate D2E/DX2                !
 ! D73   D(1,13,14,4)           61.9739         estimate D2E/DX2                !
 ! D74   D(1,13,14,24)         -56.5074         estimate D2E/DX2                !
 ! D75   D(1,13,14,25)        -178.5589         estimate D2E/DX2                !
 ! D76   D(12,13,14,4)         179.5228         estimate D2E/DX2                !
 ! D77   D(12,13,14,24)         61.0415         estimate D2E/DX2                !
 ! D78   D(12,13,14,25)        -61.01           estimate D2E/DX2                !
 ! D79   D(23,13,14,4)         -53.9935         estimate D2E/DX2                !
 ! D80   D(23,13,14,24)       -172.4748         estimate D2E/DX2                !
 ! D81   D(23,13,14,25)         65.4737         estimate D2E/DX2                !
 ! D82   D(6,15,17,7)           -0.0216         estimate D2E/DX2                !
 ! D83   D(6,15,17,18)         179.9914         estimate D2E/DX2                !
 ! D84   D(8,15,17,7)          179.9666         estimate D2E/DX2                !
 ! D85   D(8,15,17,18)          -0.0204         estimate D2E/DX2                !
 ! D86   D(7,17,18,5)            0.1738         estimate D2E/DX2                !
 ! D87   D(7,17,18,9)         -179.9806         estimate D2E/DX2                !
 ! D88   D(15,17,18,5)        -179.8417         estimate D2E/DX2                !
 ! D89   D(15,17,18,9)           0.004          estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run= 186 maximum allowed number of steps= 186.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.041800    0.503100    0.979000
      2          8           0        1.206100   -2.259300   -1.177500
      3          8           0        3.448600   -2.119300    0.411200
      4          8           0        3.781900    2.609000    0.355700
      5          8           0       -4.599900    1.353900   -0.419000
      6          7           0       -0.245800    0.275000    0.159000
      7          7           0       -1.680900    1.908100   -0.369200
      8          7           0       -1.784600   -1.557900    0.544000
      9          7           0       -4.051000   -0.829200    0.199900
     10          6           0        1.712800   -0.985900   -0.830900
     11          6           0        1.071900   -0.412000    0.428500
     12          6           0        3.180000   -1.015200   -0.451700
     13          6           0        3.326700    0.264100    0.362300
     14          6           0        3.679800    1.476100   -0.488800
     15          6           0       -1.491300   -0.276700    0.223000
     16          6           0       -0.412100    1.590300   -0.200700
     17          6           0       -2.348500    0.748500   -0.106000
     18          6           0       -3.767500    0.501900   -0.134700
     19          6           0       -3.068000   -1.774100    0.516100
     20          1           0        1.557400   -0.311200   -1.681700
     21          1           0        0.853600   -1.179100    1.181100
     22          1           0        3.850000   -1.091000   -1.312900
     23          1           0        4.051000    0.160600    1.178300
     24          1           0        2.904100    1.686000   -1.231800
     25          1           0        4.637300    1.329700   -0.998000
     26          1           0        1.740800   -2.594100   -1.917300
     27          1           0        4.389100   -2.075600    0.655000
     28          1           0        0.422900    2.265600   -0.327500
     29          1           0        4.010200    3.367500   -0.208200
     30          1           0       -3.489800   -2.763700    0.750800
     31          1           0       -5.024000   -1.121300    0.212300
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.602741   0.000000
     3  O    3.029598   2.751795   0.000000
     4  O    2.802011   5.717149   4.740358   0.000000
     5  O    6.840354   6.880419   8.805152   8.510582   0.000000
     6  N    2.440808   3.211997   4.409634   4.659250   4.522864
     7  N    4.201210   5.133745   6.568161   5.555081   2.971562
     8  N    4.367869   3.521336   5.264902   6.955892   4.163155
     9  N    6.285239   5.619566   7.612687   8.555689   2.334578
    10  C    2.366664   1.413656   2.416694   4.314221   6.744962
    11  C    1.442624   2.451482   2.926410   4.059044   6.000498
    12  C    2.376476   2.443533   1.426807   3.761516   8.132684
    13  C    1.445132   3.638059   2.387016   2.388683   8.039221
    14  C    2.405038   4.532848   3.713537   1.416710   8.280896
    15  C    3.696271   3.628784   5.275719   6.012613   3.568531
    16  C    2.931778   4.288605   5.388929   4.351663   4.200144
    17  C    4.529037   4.778091   6.488308   6.423117   2.352293
    18  C    5.915090   5.783455   7.696804   7.853267   1.224590
    19  C    5.613374   4.622946   6.526580   8.133783   3.606316
    20  H    2.824368   2.042724   3.350536   4.198448   6.502254
    21  H    2.069411   2.618030   2.865440   4.858593   6.222304
    22  H    3.326191   2.893694   2.047204   4.059417   8.841799
    23  H    2.047904   4.415786   2.479773   2.596873   8.877691
    24  H    2.651500   4.295526   4.180459   2.035342   7.555194
    25  H    3.365771   4.968528   3.910812   2.049591   9.255360
    26  H    4.251094   0.972265   2.926419   6.033645   7.618142
    27  H    3.502069   3.677403   0.972568   4.733260   9.680758
    28  H    2.726570   4.670184   5.378465   3.444933   5.105692
    29  H    3.672714   6.361085   5.550137   0.972330   8.844933
    30  H    6.428270   5.101396   6.976530   9.049841   4.422147
    31  H    7.290544   6.483883   8.533494   9.564496   2.589404
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.237303   0.000000
     8  N    2.423975   3.585784   0.000000
     9  N    3.962383   3.665250   2.405406   0.000000
    10  C    2.530985   4.483927   3.801229   5.857345   0.000000
    11  C    1.510276   3.687424   3.079938   5.144941   1.525189
    12  C    3.711290   5.672816   5.092465   7.262681   1.515694
    13  C    3.578297   5.321079   5.429373   7.460036   2.364508
    14  C    4.156034   5.379408   6.334943   8.096542   3.169789
    15  C    1.363723   2.271563   1.352974   2.618750   3.446727
    16  C    1.373701   1.318803   3.514185   4.388172   3.398405
    17  C    2.171583   1.363685   2.461699   2.341200   4.475241
    18  C    3.541202   2.527111   2.938588   1.401484   5.721183
    19  C    3.505873   4.033162   1.301782   1.399681   5.029087
    20  H    2.642600   4.139388   4.204398   5.938257   1.096918
    21  H    2.089922   4.284615   2.740344   5.014009   2.196291
    22  H    4.561581   6.362077   5.951033   8.048783   2.193398
    23  H    4.417528   6.188957   6.116356   8.220668   3.289153
    24  H    3.721171   4.670721   5.971621   7.533221   2.952790
    25  H    5.127934   6.375703   7.208106   9.032296   3.733983
    26  H    4.060706   5.862973   4.422686   6.414231   1.940968
    27  H    5.220501   7.332377   6.196362   8.543765   3.249296
    28  H    2.155535   2.134366   4.500191   5.465503   3.534049
    29  H    5.273702   5.877447   7.642321   9.097350   4.961642
    30  H    4.484134   5.133443   2.098673   2.088235   5.720961
    31  H    4.978322   4.548816   3.285477   1.015975   6.818436
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.362771   0.000000
    13  C    2.354913   1.523393   0.000000
    14  C    3.347761   2.541211   1.522496   0.000000
    15  C    2.574982   4.777201   4.850257   5.506291   0.000000
    16  C    2.570477   4.444639   4.006794   4.103619   2.197700
    17  C    3.651245   5.813300   5.715054   6.084105   1.376251
    18  C    4.957035   7.118275   7.115563   7.519091   2.432129
    19  C    4.359101   6.367894   6.713427   7.556880   2.194105
    20  H    2.167675   2.154379   2.763934   3.020270   3.594947
    21  H    1.096587   2.846934   2.978168   4.222092   2.689022
    22  H    3.348336   1.093760   2.217303   2.701502   5.617077
    23  H    3.124917   2.190444   1.095983   2.155818   5.641003
    24  H    3.242708   2.825094   2.177509   1.094448   5.028735
    25  H    4.216693   2.814378   2.168777   1.094314   6.452217
    26  H    3.272883   2.590792   3.985092   4.729362   4.516381
    27  H    3.717887   1.952218   2.586226   3.798152   6.164558
    28  H    2.856970   4.287269   3.593589   3.355104   3.229629
    29  H    4.829453   4.467279   3.228581   1.940437   6.613065
    30  H    5.142322   6.999249   7.468814   8.421145   3.233844
    31  H    6.140834   8.231511   8.466169   9.110113   3.632277
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.113585   0.000000
    18  C    3.528127   1.440554   0.000000
    19  C    4.345894   2.695960   2.468404   0.000000
    20  H    3.112554   4.343023   5.604364   5.325855   0.000000
    21  H    3.343792   3.952937   5.090349   4.021840   3.073143
    22  H    5.156729   6.577368   7.870946   7.188226   2.449513
    23  H    4.885176   6.553522   7.935326   7.406871   3.823642
    24  H    3.474120   5.453085   6.864107   7.119932   2.450473
    25  H    5.118597   7.066460   8.489476   8.443798   3.556091
    26  H    5.009081   5.583561   6.565383   5.451458   2.302341
    27  H    6.101030   7.345061   8.590533   7.464485   4.073303
    28  H    1.081357   3.167225   4.550523   5.405296   3.124235
    29  H    4.766050   6.877694   8.289130   8.778472   4.660500
    30  H    5.416171   3.791071   3.394904   1.101048   6.116048
    31  H    5.365908   3.279599   2.081821   2.084317   6.896254
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.899514   0.000000
    23  H    3.466723   2.795171   0.000000
    24  H    4.270297   2.934797   3.074216   0.000000
    25  H    5.035766   2.564916   2.539060   1.784823   0.000000
    26  H    3.519862   2.659574   4.744274   4.488032   4.962966
    27  H    3.685140   2.265545   2.321367   4.462608   3.793426
    28  H    3.785147   4.897223   4.456632   2.703710   4.368827
    29  H    5.706650   4.596112   3.494031   2.258020   2.273690
    30  H    4.643408   7.805732   8.099256   8.038189   9.266282
    31  H    5.957189   9.004167   9.215859   8.533530  10.040565
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.728145   0.000000
    28  H    5.280247   5.961717   0.000000
    29  H    6.603929   5.524130   3.754615   0.000000
    30  H    5.874240   7.909471   6.462647   9.734541   0.000000
    31  H    7.243401   9.471701   6.436707  10.096678   2.311110
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.874990    0.490375   -1.007089
      2          8           0       -1.001536   -2.264257    1.144379
      3          8           0       -3.238268   -2.158244   -0.455046
      4          8           0       -3.654898    2.563257   -0.385513
      5          8           0        4.743736    1.452907    0.426939
      6          7           0        0.412184    0.299689   -0.176417
      7          7           0        1.815728    1.955929    0.364376
      8          7           0        1.984848   -1.504583   -0.559798
      9          7           0        4.236360   -0.737374   -0.201946
     10          6           0       -1.528821   -0.998777    0.799479
     11          6           0       -0.891889   -0.409422   -0.454786
     12          6           0       -2.993386   -1.052545    0.412849
     13          6           0       -3.158524    0.226748   -0.397622
     14          6           0       -3.537077    1.429453    0.455721
     15          6           0        1.667490   -0.229833   -0.236017
     16          6           0        0.553558    1.616473    0.188476
     17          6           0        2.504900    0.809135    0.100670
     18          6           0        3.927856    0.587395    0.135650
     19          6           0        3.271696   -1.698307   -0.526196
     20          1           0       -1.389512   -0.324356    1.653282
     21          1           0       -0.656421   -1.170001   -1.208827
     22          1           0       -3.666200   -1.143034    1.270429
     23          1           0       -3.876850    0.113327   -1.217575
     24          1           0       -2.768869    1.650409    1.203285
     25          1           0       -4.494361    1.264527    0.959635
     26          1           0       -1.533919   -2.610914    1.880379
     27          1           0       -4.178174   -2.130236   -0.703402
     28          1           0       -0.293799    2.276570    0.313339
     29          1           0       -3.899280    3.315705    0.179753
     30          1           0        3.711981   -2.679541   -0.762068
     31          1           0        5.214394   -1.012298   -0.210448
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7703321      0.2262914      0.1863632
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       866.4792219607 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Simple Huckel Guess.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state of the initial guess is 1-A.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.156671884942     A.U. after   15 cycles
             Convg  =    0.2768D-08             -V/T =  0.9994

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --   -1.59246  -1.55108  -1.46856  -1.42463  -1.40333
 Alpha  occ. eigenvalues --   -1.38869  -1.38547  -1.26838  -1.23622  -1.18739
 Alpha  occ. eigenvalues --   -1.11839  -1.10738  -0.98135  -0.91172  -0.90894
 Alpha  occ. eigenvalues --   -0.87723  -0.84795  -0.79303  -0.73762  -0.72541
 Alpha  occ. eigenvalues --   -0.70420  -0.69598  -0.69012  -0.67277  -0.64230
 Alpha  occ. eigenvalues --   -0.63934  -0.62760  -0.61743  -0.60436  -0.58540
 Alpha  occ. eigenvalues --   -0.58115  -0.56293  -0.55217  -0.54908  -0.54503
 Alpha  occ. eigenvalues --   -0.53822  -0.53166  -0.52695  -0.50531  -0.50369
 Alpha  occ. eigenvalues --   -0.47059  -0.45732  -0.44485  -0.43446  -0.42785
 Alpha  occ. eigenvalues --   -0.42068  -0.41340  -0.40925  -0.39953  -0.38672
 Alpha  occ. eigenvalues --   -0.32813
 Alpha virt. eigenvalues --   -0.00567   0.03184   0.03391   0.05544   0.05890
 Alpha virt. eigenvalues --    0.06942   0.07536   0.08553   0.09626   0.10110
 Alpha virt. eigenvalues --    0.10350   0.10709   0.11194   0.11715   0.12206
 Alpha virt. eigenvalues --    0.12407   0.12561   0.13061   0.13274   0.13391
 Alpha virt. eigenvalues --    0.13702   0.14384   0.14821   0.14914   0.14995
 Alpha virt. eigenvalues --    0.16812   0.17804   0.18534   0.19510   0.19805
 Alpha virt. eigenvalues --    0.20226   0.20569   0.20792   0.21352   0.23726
 Alpha virt. eigenvalues --    0.24588   0.26036
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  O    6.241506   0.000000   0.000000   0.000000   0.000000   0.000000
     2  O    0.000000   6.282314   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   6.305177   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   6.314425   0.000000   0.000000
     5  O    0.000000   0.000000   0.000000   0.000000   6.311945   0.000000
     6  N    0.000000   0.000000   0.000000   0.000000   0.000000   5.157046
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
              7          8          9         10         11         12
     1  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    5.076849   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   5.148543   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   5.351346   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   3.990000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   3.824412   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   4.035182
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             13         14         15         16         17         18
     1  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    4.003641   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   4.030537   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   3.980898   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   4.080804   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   4.214443   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   3.616107
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             19         20         21         22         23         24
     1  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    3.925681   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.903251   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.836246   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.901906   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.864826   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.934582
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             25         26         27         28         29         30
     1  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.934811   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.786898   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.789309   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.794406   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.792314   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.817136
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             31
     1  O    0.000000
     2  O    0.000000
     3  O    0.000000
     4  O    0.000000
     5  O    0.000000
     6  N    0.000000
     7  N    0.000000
     8  N    0.000000
     9  N    0.000000
    10  C    0.000000
    11  C    0.000000
    12  C    0.000000
    13  C    0.000000
    14  C    0.000000
    15  C    0.000000
    16  C    0.000000
    17  C    0.000000
    18  C    0.000000
    19  C    0.000000
    20  H    0.000000
    21  H    0.000000
    22  H    0.000000
    23  H    0.000000
    24  H    0.000000
    25  H    0.000000
    26  H    0.000000
    27  H    0.000000
    28  H    0.000000
    29  H    0.000000
    30  H    0.000000
    31  H    0.753456
 Mulliken atomic charges:
              1
     1  O   -0.241506
     2  O   -0.282314
     3  O   -0.305177
     4  O   -0.314425
     5  O   -0.311945
     6  N   -0.157046
     7  N   -0.076849
     8  N   -0.148543
     9  N   -0.351346
    10  C    0.010000
    11  C    0.175588
    12  C   -0.035182
    13  C   -0.003641
    14  C   -0.030537
    15  C    0.019102
    16  C   -0.080804
    17  C   -0.214443
    18  C    0.383893
    19  C    0.074319
    20  H    0.096749
    21  H    0.163754
    22  H    0.098094
    23  H    0.135174
    24  H    0.065418
    25  H    0.065189
    26  H    0.213102
    27  H    0.210691
    28  H    0.205594
    29  H    0.207686
    30  H    0.182864
    31  H    0.246544
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  O   -0.241506
     2  O   -0.069212
     3  O   -0.094486
     4  O   -0.106739
     5  O   -0.311945
     6  N   -0.157046
     7  N   -0.076849
     8  N   -0.148543
     9  N   -0.104802
    10  C    0.106749
    11  C    0.339342
    12  C    0.062911
    13  C    0.131533
    14  C    0.100070
    15  C    0.019102
    16  C    0.124790
    17  C   -0.214443
    18  C    0.383893
    19  C    0.257183
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -6.0764    Y=             -4.0907    Z=              2.4671  Tot=              7.7294
 N-N= 8.664792219607D+02 E-N=-1.410294553287D+03  KE=-2.442098796832D+02
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.005711883    0.000026672    0.002435020
      2        8          -0.006291613   -0.000577119    0.007146377
      3        8          -0.003443402   -0.005092154   -0.004007749
      4        8           0.002778534    0.004813127    0.008015098
      5        8          -0.036620630    0.011047782   -0.005392360
      6        7           0.112550023   -0.027013271    0.015367514
      7        7          -0.022101730    0.050830058   -0.014832536
      8        7           0.000437093   -0.050922775    0.014175704
      9        7          -0.038938763   -0.022152620    0.003087721
     10        6          -0.004954786   -0.032451196   -0.017126644
     11        6          -0.054774194    0.027678118   -0.002811581
     12        6           0.025694355   -0.010636056    0.014805775
     13        6          -0.010177011    0.023274751   -0.001167187
     14        6           0.000319690    0.010361357    0.008205144
     15        6           0.047938899   -0.027117584    0.011548739
     16        6           0.041536676    0.032484776   -0.007537665
     17        6          -0.058315874    0.024967014   -0.010529867
     18        6           0.012291471   -0.005001767    0.001942226
     19        6          -0.042562095   -0.001639654   -0.002324455
     20        1          -0.000068335    0.014837581   -0.016951663
     21        1          -0.001896158   -0.015395892    0.014782458
     22        1           0.009842541    0.003841321   -0.016626868
     23        1           0.009840918   -0.001170328    0.015991482
     24        1          -0.016434002   -0.001490122   -0.015540306
     25        1           0.017861534   -0.007356632   -0.009632774
     26        1          -0.000305591    0.004245084    0.005327600
     27        1          -0.005393923    0.001557987   -0.002942278
     28        1           0.010644698    0.007575437    0.000341783
     29        1          -0.001653936   -0.005774478    0.001987743
     30        1           0.002965388   -0.008083892    0.002367699
     31        1           0.014942108    0.004334477   -0.000104153
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.112550023 RMS     0.022219013

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.079911376 RMS     0.015522584
 Search for a local minimum.
 Step number   1 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
     Eigenvalues ---    0.00233   0.00468   0.00681   0.00794   0.01251
     Eigenvalues ---    0.01337   0.01471   0.01511   0.01610   0.01681
     Eigenvalues ---    0.01684   0.01989   0.02106   0.02172   0.02200
     Eigenvalues ---    0.02263   0.02372   0.02479   0.03159   0.03698
     Eigenvalues ---    0.04267   0.04945   0.05012   0.05325   0.05581
     Eigenvalues ---    0.05671   0.05684   0.06033   0.06368   0.07187
     Eigenvalues ---    0.07817   0.08141   0.09907   0.11441   0.13020
     Eigenvalues ---    0.13696   0.15943   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16547   0.17946
     Eigenvalues ---    0.20066   0.22022   0.22400   0.23638   0.24436
     Eigenvalues ---    0.25000   0.25000   0.25000   0.25000   0.26764
     Eigenvalues ---    0.29343   0.29510   0.30127   0.31323   0.33566
     Eigenvalues ---    0.34025   0.34062   0.34130   0.34304   0.34319
     Eigenvalues ---    0.34382   0.35831   0.37064   0.37734   0.38071
     Eigenvalues ---    0.40673   0.41451   0.42960   0.43430   0.44241
     Eigenvalues ---    0.44986   0.45159   0.47196   0.50090   0.51985
     Eigenvalues ---    0.52856   0.52904   0.52917   0.53111   0.59809
     Eigenvalues ---    0.64607   0.933781000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-8.43968953D-02 EMin= 2.33044858D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.690
 Iteration  1 RMS(Cart)=  0.04578115 RMS(Int)=  0.00052111
 Iteration  2 RMS(Cart)=  0.00071865 RMS(Int)=  0.00013748
 Iteration  3 RMS(Cart)=  0.00000101 RMS(Int)=  0.00013748
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00013748
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.72616   0.00251   0.00000   0.00211   0.00212   2.72828
    R2        2.73090   0.00724   0.00000   0.00837   0.00837   2.73927
    R3        2.67142  -0.00400   0.00000  -0.00532  -0.00532   2.66611
    R4        1.83731  -0.00568   0.00000  -0.00639  -0.00639   1.83092
    R5        2.69628  -0.00313   0.00000  -0.00433  -0.00433   2.69194
    R6        1.83789  -0.00588   0.00000  -0.00662  -0.00662   1.83127
    R7        2.67719   0.00527   0.00000   0.00708   0.00708   2.68427
    R8        1.83744  -0.00605   0.00000  -0.00680  -0.00680   1.83064
    R9        2.31414   0.03383   0.00000   0.02292   0.02292   2.33706
   R10        2.85401  -0.04537   0.00000  -0.07871  -0.07871   2.77530
   R11        2.57706   0.06779   0.00000   0.07759   0.07763   2.65469
   R12        2.59592   0.05415   0.00000   0.06258   0.06243   2.65835
   R13        2.49218   0.06298   0.00000   0.06050   0.06036   2.55254
   R14        2.57699   0.05440   0.00000   0.06220   0.06227   2.63926
   R15        2.55675   0.06627   0.00000   0.07599   0.07630   2.63305
   R16        2.46001   0.04392   0.00000   0.03993   0.03980   2.49981
   R17        2.64842   0.02558   0.00000   0.02897   0.02865   2.67707
   R18        2.64501   0.00559   0.00000   0.00335   0.00296   2.64798
   R19        1.91991  -0.01556   0.00000  -0.02009  -0.02009   1.89983
   R20        2.88219   0.02140   0.00000   0.04057   0.04058   2.92277
   R21        2.86425   0.02283   0.00000   0.04183   0.04183   2.90608
   R22        2.07288   0.02228   0.00000   0.03620   0.03620   2.10907
   R23        2.07225   0.02129   0.00000   0.03456   0.03456   2.10681
   R24        2.87880   0.02167   0.00000   0.03943   0.03942   2.91822
   R25        2.06691   0.01885   0.00000   0.03037   0.03037   2.09728
   R26        2.87710   0.00500   0.00000   0.00894   0.00894   2.88604
   R27        2.07111   0.01852   0.00000   0.03001   0.03001   2.10112
   R28        2.06821   0.02191   0.00000   0.03536   0.03536   2.10357
   R29        2.06795   0.02109   0.00000   0.03403   0.03403   2.10199
   R30        2.60074   0.07991   0.00000   0.09968   0.10025   2.70099
   R31        2.04347   0.01291   0.00000   0.02012   0.02012   2.06358
   R32        2.72225   0.04639   0.00000   0.06731   0.06743   2.78968
   R33        2.08068   0.00663   0.00000   0.01089   0.01089   2.09157
    A1        1.90712   0.00662   0.00000   0.01304   0.01298   1.92010
    A2        1.87509  -0.00639   0.00000  -0.01803  -0.01803   1.85706
    A3        1.87431  -0.00432   0.00000  -0.01219  -0.01219   1.86213
    A4        1.87028  -0.00340   0.00000  -0.00960  -0.00960   1.86068
    A5        2.21988  -0.00068   0.00000  -0.00192  -0.00192   2.21795
    A6        2.19925   0.00301   0.00000   0.00569   0.00568   2.20493
    A7        1.86406  -0.00234   0.00000  -0.00378  -0.00376   1.86030
    A8        1.81463   0.00991   0.00000   0.02100   0.02107   1.83570
    A9        1.94540   0.01298   0.00000   0.03541   0.03576   1.98116
   A10        2.15681   0.00254   0.00000  -0.00678  -0.00743   2.14938
   A11        2.05976  -0.00111   0.00000   0.00383   0.00415   2.06391
   A12        2.06661  -0.00142   0.00000   0.00295   0.00328   2.06989
   A13        1.97228  -0.00539   0.00000  -0.02310  -0.02300   1.94928
   A14        1.97240   0.00697   0.00000   0.02057   0.02052   1.99291
   A15        1.88927   0.00275   0.00000   0.01516   0.01515   1.90441
   A16        1.77977  -0.00244   0.00000  -0.00328  -0.00322   1.77655
   A17        1.92782   0.00082   0.00000   0.00183   0.00180   1.92962
   A18        1.92099  -0.00307   0.00000  -0.01279  -0.01290   1.90809
   A19        1.94565  -0.00770   0.00000  -0.02585  -0.02580   1.91985
   A20        1.84551  -0.00006   0.00000   0.00013   0.00007   1.84558
   A21        1.89197   0.00200   0.00000   0.00270   0.00279   1.89476
   A22        1.97191   0.00329   0.00000   0.00622   0.00610   1.97802
   A23        1.84106   0.00304   0.00000   0.01578   0.01575   1.85681
   A24        1.96832  -0.00087   0.00000  -0.00015  -0.00025   1.96808
   A25        1.92676  -0.00614   0.00000  -0.02375  -0.02364   1.90312
   A26        1.88447   0.00579   0.00000   0.02083   0.02071   1.90518
   A27        1.88309   0.00077   0.00000   0.00649   0.00635   1.88944
   A28        1.78305  -0.00334   0.00000  -0.00687  -0.00681   1.77624
   A29        1.97939   0.00201   0.00000   0.00284   0.00283   1.98222
   A30        2.00416   0.00066   0.00000  -0.00049  -0.00056   2.00360
   A31        1.85593  -0.00089   0.00000   0.00084   0.00083   1.85676
   A32        1.88926   0.00498   0.00000   0.01176   0.01180   1.90106
   A33        1.86031  -0.00266   0.00000  -0.00819  -0.00821   1.85210
   A34        1.97375  -0.00364   0.00000  -0.01076  -0.01074   1.96301
   A35        1.96294   0.00137   0.00000   0.00358   0.00359   1.96653
   A36        1.91571   0.00101   0.00000   0.00322   0.00321   1.91892
   A37        1.89660  -0.00964   0.00000  -0.02178  -0.02180   1.87480
   A38        1.87800   0.00782   0.00000   0.02482   0.02469   1.90269
   A39        1.89790   0.00519   0.00000   0.01359   0.01336   1.91126
   A40        1.94744  -0.00211   0.00000  -0.00930  -0.00922   1.93822
   A41        1.93536  -0.00157   0.00000  -0.00964  -0.00964   1.92572
   A42        1.90701   0.00075   0.00000   0.00385   0.00360   1.91061
   A43        2.20460   0.02923   0.00000   0.05218   0.05167   2.25627
   A44        1.82996   0.00381   0.00000   0.00692   0.00689   1.83685
   A45        2.24862  -0.03304   0.00000  -0.05910  -0.05856   2.19006
   A46        1.96130   0.00071   0.00000  -0.00003  -0.00017   1.96113
   A47        2.13550  -0.00161   0.00000  -0.00351  -0.00345   2.13205
   A48        2.18637   0.00090   0.00000   0.00356   0.00362   2.19000
   A49        1.95482  -0.01210   0.00000  -0.02410  -0.02404   1.93079
   A50        2.24458   0.01634   0.00000   0.02815   0.02771   2.27229
   A51        2.08378  -0.00424   0.00000  -0.00404  -0.00367   2.08010
   A52        2.18797  -0.02907   0.00000  -0.05712  -0.05703   2.13094
   A53        2.15927   0.01408   0.00000   0.03188   0.03198   2.19125
   A54        1.93595   0.01499   0.00000   0.02524   0.02505   1.96100
   A55        2.19581   0.00678   0.00000   0.00927   0.00885   2.20467
   A56        2.12044  -0.00961   0.00000  -0.02219  -0.02198   2.09846
   A57        1.96694   0.00283   0.00000   0.01292   0.01313   1.98006
    D1       -2.41060   0.00038   0.00000   0.00986   0.00981  -2.40079
    D2       -0.26124  -0.00020   0.00000   0.00224   0.00229  -0.25895
    D3        1.85367  -0.00020   0.00000   0.00357   0.00353   1.85720
    D4       -0.16086  -0.00064   0.00000  -0.00077  -0.00078  -0.16165
    D5        1.96490  -0.00273   0.00000  -0.00662  -0.00658   1.95831
    D6       -2.25856  -0.00042   0.00000  -0.00117  -0.00118  -2.25974
    D7       -3.02165   0.00134   0.00000   0.00711   0.00713  -3.01452
    D8       -1.01173  -0.00071   0.00000   0.00124   0.00103  -1.01070
    D9        1.12060   0.00191   0.00000   0.00926   0.00945   1.13005
   D10       -3.10230   0.00087   0.00000  -0.00039  -0.00029  -3.10258
   D11       -1.16656  -0.00304   0.00000  -0.00921  -0.00939  -1.17596
   D12        1.00908   0.00181   0.00000   0.00705   0.00714   1.01622
   D13        3.13848  -0.00022   0.00000  -0.00152  -0.00148   3.13699
   D14       -1.03352  -0.00371   0.00000  -0.01066  -0.01095  -1.04447
   D15        1.03012   0.00434   0.00000   0.01506   0.01531   1.04544
   D16       -2.59014  -0.00077   0.00000  -0.00146  -0.00142  -2.59156
   D17        1.61758   0.00247   0.00000   0.01226   0.01231   1.62989
   D18       -0.54020  -0.00057   0.00000  -0.00232  -0.00242  -0.54262
   D19        0.55114  -0.00116   0.00000  -0.00421  -0.00416   0.54698
   D20       -1.52432   0.00208   0.00000   0.00952   0.00957  -1.51475
   D21        2.60108  -0.00096   0.00000  -0.00507  -0.00516   2.59593
   D22        0.00036   0.00005   0.00000   0.00024   0.00022   0.00058
   D23       -3.14143   0.00013   0.00000   0.00075   0.00077  -3.14066
   D24       -3.14097   0.00038   0.00000   0.00255   0.00252  -3.13845
   D25        0.00042   0.00046   0.00000   0.00307   0.00307   0.00349
   D26        3.14150  -0.00007   0.00000  -0.00036  -0.00036   3.14114
   D27        0.00334  -0.00078   0.00000  -0.00493  -0.00492  -0.00159
   D28       -0.00035  -0.00039   0.00000  -0.00264  -0.00264  -0.00298
   D29       -3.13851  -0.00111   0.00000  -0.00721  -0.00720   3.13747
   D30        0.00011   0.00015   0.00000   0.00097   0.00097   0.00108
   D31        3.13816   0.00088   0.00000   0.00568   0.00570  -3.13933
   D32        0.00017   0.00016   0.00000   0.00108   0.00107   0.00124
   D33        3.14151   0.00004   0.00000   0.00019   0.00016  -3.14151
   D34       -3.14141   0.00023   0.00000   0.00147   0.00150  -3.13991
   D35        0.00043   0.00013   0.00000   0.00082   0.00084   0.00127
   D36       -0.00026   0.00002   0.00000   0.00020   0.00019  -0.00008
   D37        3.14133   0.00000   0.00000   0.00001  -0.00001   3.14132
   D38        3.13891   0.00020   0.00000   0.00115   0.00115   3.14006
   D39        0.00007   0.00003   0.00000   0.00022   0.00022   0.00029
   D40       -0.00212   0.00008   0.00000   0.00037   0.00035  -0.00177
   D41       -3.14097  -0.00009   0.00000  -0.00057  -0.00057  -3.14154
   D42        0.00004  -0.00011   0.00000  -0.00072  -0.00074  -0.00070
   D43       -3.14156  -0.00009   0.00000  -0.00054  -0.00056   3.14107
   D44        3.14107   0.00002   0.00000   0.00007   0.00006   3.14113
   D45       -0.00052   0.00004   0.00000   0.00024   0.00024  -0.00028
   D46        2.69723   0.00397   0.00000   0.00603   0.00606   2.70329
   D47       -1.45334  -0.00366   0.00000  -0.02222  -0.02222  -1.47555
   D48        0.63254   0.00206   0.00000   0.00275   0.00276   0.63530
   D49        0.57473  -0.00011   0.00000  -0.00481  -0.00484   0.56989
   D50        2.70735  -0.00774   0.00000  -0.03306  -0.03312   2.67423
   D51       -1.48995  -0.00203   0.00000  -0.00809  -0.00815  -1.49810
   D52       -1.46665   0.00435   0.00000   0.01084   0.01088  -1.45577
   D53        0.66596  -0.00327   0.00000  -0.01741  -0.01739   0.64857
   D54        2.75185   0.00244   0.00000   0.00756   0.00758   2.75942
   D55       -0.77307   0.00846   0.00000   0.03842   0.03843  -0.73464
   D56       -2.77387   0.00605   0.00000   0.02779   0.02775  -2.74612
   D57        1.34243   0.00636   0.00000   0.03142   0.03143   1.37386
   D58        1.34934   0.00401   0.00000   0.01913   0.01913   1.36848
   D59       -0.65145   0.00160   0.00000   0.00850   0.00845  -0.64300
   D60       -2.81834   0.00191   0.00000   0.01213   0.01213  -2.80621
   D61       -2.88753   0.00237   0.00000   0.01407   0.01414  -2.87339
   D62        1.39486  -0.00004   0.00000   0.00345   0.00346   1.39832
   D63       -0.77202   0.00027   0.00000   0.00707   0.00714  -0.76488
   D64       -1.51652   0.00620   0.00000   0.01826   0.01833  -1.49819
   D65        2.69562   0.00274   0.00000   0.00941   0.00946   2.70508
   D66        0.51339   0.00319   0.00000   0.01080   0.01084   0.52423
   D67        0.51510   0.00005   0.00000  -0.00332  -0.00332   0.51178
   D68       -1.55595  -0.00341   0.00000  -0.01218  -0.01220  -1.56815
   D69        2.54501  -0.00297   0.00000  -0.01078  -0.01081   2.53420
   D70        2.66533   0.00059   0.00000  -0.00485  -0.00484   2.66049
   D71        0.59429  -0.00288   0.00000  -0.01371  -0.01372   0.58057
   D72       -1.58794  -0.00243   0.00000  -0.01232  -0.01234  -1.60028
   D73        1.08165   0.00146   0.00000   0.00685   0.00687   1.08851
   D74       -0.98624  -0.00079   0.00000  -0.00433  -0.00431  -0.99055
   D75       -3.11644   0.00083   0.00000   0.00402   0.00409  -3.11235
   D76        3.13326   0.00145   0.00000   0.00917   0.00912  -3.14080
   D77        1.06538  -0.00080   0.00000  -0.00201  -0.00206   1.06332
   D78       -1.06483   0.00082   0.00000   0.00634   0.00635  -1.05848
   D79       -0.94236   0.00130   0.00000   0.00829   0.00826  -0.93411
   D80       -3.01025  -0.00095   0.00000  -0.00290  -0.00292  -3.01317
   D81        1.14273   0.00067   0.00000   0.00546   0.00548   1.14822
   D82       -0.00038  -0.00039   0.00000  -0.00266  -0.00264  -0.00301
   D83        3.14144  -0.00029   0.00000  -0.00186  -0.00185   3.13959
   D84        3.14101  -0.00030   0.00000  -0.00211  -0.00210   3.13891
   D85       -0.00036  -0.00020   0.00000  -0.00131  -0.00131  -0.00167
   D86        0.00303   0.00015   0.00000   0.00088   0.00088   0.00391
   D87       -3.14125   0.00024   0.00000   0.00163   0.00167  -3.13958
   D88       -3.13883   0.00002   0.00000  -0.00008  -0.00009  -3.13892
   D89        0.00007   0.00010   0.00000   0.00067   0.00070   0.00077
         Item               Value     Threshold  Converged?
 Maximum Force            0.079911     0.000450     NO 
 RMS     Force            0.015523     0.000300     NO 
 Maximum Displacement     0.208564     0.001800     NO 
 RMS     Displacement     0.046018     0.001200     NO 
 Predicted change in Energy=-4.192213D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.044369    0.497834    0.975122
      2          8           0        1.228874   -2.286018   -1.165937
      3          8           0        3.492361   -2.126831    0.385902
      4          8           0        3.761599    2.628271    0.363416
      5          8           0       -4.685942    1.348429   -0.412063
      6          7           0       -0.186822    0.251768    0.167135
      7          7           0       -1.645187    1.935478   -0.369262
      8          7           0       -1.862101   -1.601489    0.557002
      9          7           0       -4.137958   -0.823759    0.203856
     10          6           0        1.743023   -1.011551   -0.846775
     11          6           0        1.085854   -0.433058    0.428231
     12          6           0        3.231617   -1.011298   -0.460764
     13          6           0        3.342657    0.288745    0.365237
     14          6           0        3.685488    1.501220   -0.497781
     15          6           0       -1.476073   -0.302086    0.234570
     16          6           0       -0.347828    1.600676   -0.198152
     17          6           0       -2.362345    0.766313   -0.105952
     18          6           0       -3.816701    0.514450   -0.132114
     19          6           0       -3.171443   -1.786880    0.522828
     20          1           0        1.586187   -0.326563   -1.713847
     21          1           0        0.871590   -1.213395    1.195114
     22          1           0        3.916179   -1.068872   -1.332423
     23          1           0        4.067495    0.203040    1.203989
     24          1           0        2.898181    1.682420   -1.263575
     25          1           0        4.665730    1.352117   -1.001919
     26          1           0        1.768025   -2.623338   -1.896872
     27          1           0        4.426979   -2.073688    0.636402
     28          1           0        0.502206    2.275224   -0.320195
     29          1           0        3.983391    3.388557   -0.194451
     30          1           0       -3.600167   -2.779281    0.760255
     31          1           0       -5.106635   -1.092636    0.213324
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.605412   0.000000
     3  O    3.054951   2.748985   0.000000
     4  O    2.803894   5.736187   4.762771   0.000000
     5  O    6.924225   6.983020   8.921817   8.579062   0.000000
     6  N    2.385709   3.197128   4.386568   4.612626   4.666928
     7  N    4.181748   5.168746   6.592953   5.500010   3.097200
     8  N    4.454491   3.604333   5.382891   7.039484   4.197044
     9  N    6.368880   5.728649   7.742926   8.622353   2.323369
    10  C    2.385029   1.410843   2.413198   4.334457   6.862221
    11  C    1.443746   2.448526   2.943116   4.066392   6.098641
    12  C    2.397667   2.476522   1.424516   3.769166   8.261866
    13  C    1.449561   3.666330   2.420299   2.376740   8.135449
    14  C    2.422704   4.563393   3.739110   1.420456   8.373263
    15  C    3.685350   3.635126   5.295086   6.003066   3.666823
    16  C    2.883651   4.304530   5.383538   4.273020   4.350703
    17  C    4.545320   4.830853   6.549029   6.417934   2.414884
    18  C    5.964763   5.862528   7.788908   7.883173   1.236718
    19  C    5.712196   4.739604   6.673874   8.221073   3.605259
    20  H    2.849582   2.065754   3.359079   4.216453   6.621166
    21  H    2.086172   2.617772   2.890957   4.878757   6.327094
    22  H    3.359018   2.954787   2.061926   4.070458   8.982588
    23  H    2.057260   4.457547   2.535418   2.584933   8.974753
    24  H    2.672827   4.306347   4.193355   2.070561   7.639081
    25  H    3.392642   5.007485   3.925037   2.076093   9.370257
    26  H    4.250463   0.968884   2.903603   6.054967   7.722259
    27  H    3.521972   3.677144   0.969064   4.756644   9.790582
    28  H    2.686118   4.695557   5.368211   3.348971   5.271079
    29  H    3.672055   6.382159   5.567534   0.968733   8.908806
    30  H    6.530425   5.222371   7.132306   9.143014   4.426198
    31  H    7.365242   6.592814   8.662683   9.618381   2.554778
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.291163   0.000000
     8  N    2.528461   3.662670   0.000000
     9  N    4.095068   3.762414   2.430865   0.000000
    10  C    2.519581   4.515857   3.913506   5.977042   0.000000
    11  C    1.468626   3.701965   3.173681   5.243206   1.546662
    12  C    3.698016   5.698691   5.227823   7.401860   1.537829
    13  C    3.535227   5.303754   5.540691   7.564609   2.391354
    14  C    4.122866   5.349878   6.443222   8.191711   3.195150
    15  C    1.404803   2.323769   1.393351   2.712695   3.469183
    16  C    1.406737   1.350745   3.621759   4.517143   3.408240
    17  C    2.252162   1.396636   2.509231   2.403562   4.534718
    18  C    3.651653   2.605961   2.961848   1.416646   5.809471
    19  C    3.631882   4.120829   1.322844   1.401248   5.160322
    20  H    2.648796   4.167315   4.321212   6.057278   1.116073
    21  H    2.079346   4.323984   2.833878   5.121521   2.229226
    22  H    4.563702   6.393949   6.102632   8.203009   2.227497
    23  H    4.379115   6.173427   6.231775   8.329708   3.329269
    24  H    3.689301   4.637459   6.062907   7.611934   2.960675
    25  H    5.111234   6.369320   7.332570   9.148401   3.762076
    26  H    4.043239   5.896304   4.499276   6.521670   1.923846
    27  H    5.187978   7.345473   6.307281   8.666462   3.245238
    28  H    2.192402   2.174657   4.624751   5.604413   3.552437
    29  H    5.230762   5.815745   7.722371   9.157432   4.980536
    30  H    4.603257   5.227495   2.109356   2.103061   5.852956
    31  H    5.100404   4.635785   3.302128   1.005346   6.931681
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.393527   0.000000
    13  C    2.370259   1.544254   0.000000
    14  C    3.370018   2.553451   1.527229   0.000000
    15  C    2.572573   4.811322   4.856574   5.516336   0.000000
    16  C    2.565906   4.438896   3.957050   4.045653   2.254038
    17  C    3.689705   5.880324   5.744313   6.104908   1.429304
    18  C    5.024620   7.219052   7.180160   7.575636   2.505938
    19  C    4.468373   6.524428   6.838607   7.672727   2.272000
    20  H    2.202310   2.178651   2.790409   3.037544   3.629651
    21  H    1.114874   2.890070   3.008537   4.260640   2.695302
    22  H    3.393360   1.109832   2.248133   2.712051   5.667434
    23  H    3.145887   2.223670   1.111863   2.174217   5.650316
    24  H    3.259139   2.830513   2.189274   1.113161   5.031581
    25  H    4.248257   2.816958   2.179540   1.112323   6.479741
    26  H    3.266310   2.608291   4.009592   4.758792   4.522768
    27  H    3.728018   1.939416   2.613499   3.823106   6.176250
    28  H    2.869770   4.274421   3.533281   3.280839   3.296040
    29  H    4.836135   4.471556   3.214440   1.934631   6.603837
    30  H    5.251076   7.161699   7.600765   8.543191   3.305241
    31  H    6.231224   8.365851   8.562816   9.194302   3.715696
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.182416   0.000000
    18  C    3.635564   1.476235   0.000000
    19  C    4.468573   2.751145   2.478191   0.000000
    20  H    3.122818   4.401205   5.692133   5.456215   0.000000
    21  H    3.368555   4.008784   5.169821   4.138474   3.123968
    22  H    5.157016   6.655223   7.984051   7.361513   2.474948
    23  H    4.838849   6.586051   8.002668   7.538301   3.866670
    24  H    3.417365   5.463742   6.908980   7.215790   2.441329
    25  H    5.083659   7.109132   8.567957   8.579011   3.578882
    26  H    5.020436   5.635342   6.644490   5.563538   2.311220
    27  H    6.082451   7.396730   8.674522   7.604681   4.079977
    28  H    1.092002   3.244744   4.667832   5.541397   3.144293
    29  H    4.685723   6.866758   8.312991   8.859531   4.675176
    30  H    5.538978   3.854057   3.419338   1.106813   6.247821
    31  H    5.483565   3.329979   2.089494   2.079119   7.006763
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.959653   0.000000
    23  H    3.495737   2.841485   0.000000
    24  H    4.305575   2.934394   3.105597   0.000000
    25  H    5.079794   2.555826   2.558181   1.817084   0.000000
    26  H    3.514529   2.711002   4.784486   4.496429   5.000187
    27  H    3.700413   2.268665   2.373788   4.478335   3.804896
    28  H    3.821397   4.884956   4.396404   2.642362   4.318774
    29  H    5.726445   4.600889   3.479976   2.287272   2.294489
    30  H    4.757910   7.987506   8.239186   8.138255   9.407378
    31  H    6.059510   9.154292   9.317985   8.599957  10.146564
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.713439   0.000000
    28  H    5.299445   5.935651   0.000000
    29  H    6.629402   5.542852   3.657044   0.000000
    30  H    5.991838   8.059049   6.598853   9.821612   0.000000
    31  H    7.352341   9.593292   6.564010  10.142779   2.326661
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.879611    0.484970   -1.006928
      2          8           0       -1.026171   -2.292250    1.127947
      3          8           0       -3.280577   -2.170033   -0.440375
      4          8           0       -3.642589    2.578779   -0.398906
      5          8           0        4.822208    1.459979    0.435251
      6          7           0        0.349803    0.278663   -0.183059
      7          7           0        1.770999    1.987954    0.371878
      8          7           0        2.063767   -1.539852   -0.568344
      9          7           0        4.321312   -0.719620   -0.194429
     10          6           0       -1.562640   -1.026581    0.810518
     11          6           0       -0.907284   -0.429591   -0.456872
     12          6           0       -3.048007   -1.053520    0.413180
     13          6           0       -3.178134    0.247879   -0.407885
     14          6           0       -3.551019    1.449497    0.457851
     15          6           0        1.650074   -0.249693   -0.243117
     16          6           0        0.481736    1.628763    0.189408
     17          6           0        2.512767    0.834177    0.108871
     18          6           0        3.971517    0.610537    0.145000
     19          6           0        3.376179   -1.699892   -0.525014
     20          1           0       -1.425717   -0.342642    1.681781
     21          1           0       -0.672083   -1.202098   -1.225545
     22          1           0       -3.737862   -1.128385    1.279333
     23          1           0       -3.894826    0.151924   -1.252506
     24          1           0       -2.773183    1.642476    1.230417
     25          1           0       -4.531938    1.279051    0.953840
     26          1           0       -1.564137   -2.643332    1.853253
     27          1           0       -4.214140   -2.133936   -0.697752
     28          1           0       -0.382177    2.286083    0.307953
     29          1           0       -3.883351    3.332049    0.160612
     30          1           0        3.825937   -2.682670   -0.763554
     31          1           0        5.295089   -0.969556   -0.197705
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7576685      0.2212499      0.1822466
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       860.0635144522 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.188633068958     A.U. after   13 cycles
             Convg  =    0.8099D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.004418945   -0.003198416   -0.001160380
      2        8          -0.001163689    0.004445298    0.006675420
      3        8          -0.002339931    0.001169606   -0.005565138
      4        8           0.001858114   -0.000962329   -0.000464159
      5        8          -0.006491937   -0.003941820    0.000621838
      6        7           0.023027360   -0.009613270    0.003860337
      7        7          -0.001138899    0.000155784    0.000015399
      8        7          -0.006923097   -0.003816723    0.001128644
      9        7          -0.007671293   -0.006819709    0.001135446
     10        6           0.002393699   -0.016775208   -0.008000583
     11        6          -0.029533461    0.012799795   -0.003557561
     12        6           0.009787789   -0.002462767    0.011206364
     13        6          -0.010630530    0.006529993   -0.002840638
     14        6          -0.000931471    0.005814613    0.005405147
     15        6           0.015276803   -0.002592771    0.002629967
     16        6          -0.011152430   -0.000566025   -0.002392199
     17        6          -0.014696201    0.004969201   -0.002255719
     18        6           0.022773792    0.001847919    0.000865760
     19        6          -0.005769509    0.016914042   -0.004834625
     20        1           0.000935070    0.004946957   -0.005794035
     21        1           0.001784279   -0.007937307    0.005508726
     22        1           0.002014861    0.005073419   -0.006300239
     23        1           0.002272637   -0.000777379    0.006375095
     24        1          -0.005382595   -0.001173990   -0.004927272
     25        1           0.006011405   -0.003190492   -0.003152546
     26        1          -0.000015974    0.000827594    0.002934263
     27        1          -0.002729256    0.000329246   -0.000922273
     28        1           0.003027281    0.001314379    0.001433714
     29        1          -0.000951869   -0.002765832    0.001378667
     30        1           0.004205246   -0.003691574    0.001291124
     31        1           0.007734863    0.003147764   -0.000298540
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.029533461 RMS     0.007241158

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.021064473 RMS     0.003456020
 Search for a local minimum.
 Step number   2 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -3.20D-02 DEPred=-4.19D-02 R= 7.62D-01
 SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 8.9995D-01
 Trust test= 7.62D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00233   0.00468   0.00679   0.00797   0.01249
     Eigenvalues ---    0.01337   0.01471   0.01511   0.01606   0.01680
     Eigenvalues ---    0.01684   0.01982   0.02104   0.02157   0.02201
     Eigenvalues ---    0.02263   0.02373   0.02488   0.03174   0.03708
     Eigenvalues ---    0.04297   0.04929   0.05004   0.05476   0.05635
     Eigenvalues ---    0.05677   0.05811   0.06005   0.06332   0.07204
     Eigenvalues ---    0.07788   0.08213   0.09832   0.11219   0.13004
     Eigenvalues ---    0.13594   0.15754   0.15964   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16025   0.16511   0.17957
     Eigenvalues ---    0.19975   0.22013   0.22310   0.23546   0.24610
     Eigenvalues ---    0.24804   0.25000   0.25000   0.25334   0.26790
     Eigenvalues ---    0.29478   0.29650   0.30148   0.30485   0.33556
     Eigenvalues ---    0.33744   0.34042   0.34116   0.34253   0.34312
     Eigenvalues ---    0.34372   0.35825   0.37108   0.37769   0.39854
     Eigenvalues ---    0.40521   0.41443   0.42981   0.43376   0.44496
     Eigenvalues ---    0.44835   0.45200   0.48052   0.50282   0.52664
     Eigenvalues ---    0.52830   0.52886   0.52913   0.57410   0.63473
     Eigenvalues ---    0.84236   0.961921000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.09128314D-02 EMin= 2.33039689D-03
 Quartic linear search produced a step of  0.14598.
 Iteration  1 RMS(Cart)=  0.06733322 RMS(Int)=  0.00133037
 Iteration  2 RMS(Cart)=  0.00225380 RMS(Int)=  0.00019886
 Iteration  3 RMS(Cart)=  0.00000227 RMS(Int)=  0.00019885
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00019885
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.72828  -0.00035   0.00031  -0.00368  -0.00325   2.72504
    R2        2.73927  -0.00379   0.00122  -0.01887  -0.01745   2.72182
    R3        2.66611  -0.00651  -0.00078  -0.01597  -0.01675   2.64936
    R4        1.83092  -0.00251  -0.00093  -0.00454  -0.00547   1.82546
    R5        2.69194  -0.00596  -0.00063  -0.01539  -0.01602   2.67592
    R6        1.83127  -0.00285  -0.00097  -0.00523  -0.00620   1.82506
    R7        2.68427  -0.00236   0.00103  -0.00693  -0.00590   2.67837
    R8        1.83064  -0.00318  -0.00099  -0.00590  -0.00690   1.82374
    R9        2.33706   0.00176   0.00335  -0.00040   0.00295   2.34001
   R10        2.77530  -0.02106  -0.01149  -0.06377  -0.07525   2.70005
   R11        2.65469  -0.00652   0.01133  -0.02281  -0.01147   2.64322
   R12        2.65835   0.00459   0.00911   0.00216   0.01128   2.66962
   R13        2.55254  -0.00074   0.00881  -0.00876   0.00006   2.55259
   R14        2.63926  -0.00376   0.00909  -0.01506  -0.00598   2.63328
   R15        2.63305  -0.00038   0.01114  -0.00890   0.00228   2.63533
   R16        2.49981  -0.00460   0.00581  -0.01275  -0.00694   2.49287
   R17        2.67707  -0.00333   0.00418  -0.01255  -0.00841   2.66866
   R18        2.64798  -0.00993   0.00043  -0.02598  -0.02559   2.62238
   R19        1.89983  -0.00830  -0.00293  -0.01806  -0.02099   1.87884
   R20        2.92277   0.00596   0.00592   0.02465   0.03048   2.95325
   R21        2.90608   0.00282   0.00611   0.00996   0.01584   2.92192
   R22        2.10907   0.00741   0.00528   0.01941   0.02469   2.13376
   R23        2.10681   0.00900   0.00504   0.02475   0.02979   2.13660
   R24        2.91822   0.00128   0.00575  -0.00233   0.00344   2.92166
   R25        2.09728   0.00593   0.00443   0.01517   0.01960   2.11688
   R26        2.88604  -0.00068   0.00131  -0.00363  -0.00232   2.88372
   R27        2.10112   0.00635   0.00438   0.01671   0.02109   2.12221
   R28        2.10357   0.00701   0.00516   0.01804   0.02321   2.12677
   R29        2.10199   0.00715   0.00497   0.01868   0.02365   2.12563
   R30        2.70099   0.00796   0.01464   0.00810   0.02277   2.72377
   R31        2.06358   0.00301   0.00294   0.00675   0.00969   2.07327
   R32        2.78968  -0.01107   0.00984  -0.03842  -0.02858   2.76110
   R33        2.09157   0.00196   0.00159   0.00504   0.00663   2.09821
    A1        1.92010   0.00241   0.00189   0.01194   0.01327   1.93337
    A2        1.85706  -0.00133  -0.00263  -0.00608  -0.00871   1.84835
    A3        1.86213  -0.00093  -0.00178  -0.00431  -0.00609   1.85604
    A4        1.86068  -0.00096  -0.00140  -0.00488  -0.00628   1.85440
    A5        2.21795  -0.00083  -0.00028  -0.00320  -0.00353   2.21442
    A6        2.20493   0.00448   0.00083   0.01892   0.01970   2.22463
    A7        1.86030  -0.00365  -0.00055  -0.01574  -0.01629   1.84400
    A8        1.83570  -0.00277   0.00308  -0.01532  -0.01223   1.82347
    A9        1.98116   0.00009   0.00522  -0.00366   0.00162   1.98278
   A10        2.14938  -0.00234  -0.00108  -0.01461  -0.01579   2.13360
   A11        2.06391   0.00023   0.00061   0.00099   0.00164   2.06556
   A12        2.06989   0.00211   0.00048   0.01361   0.01414   2.08402
   A13        1.94928  -0.00370  -0.00336  -0.04649  -0.04933   1.89995
   A14        1.99291   0.00352   0.00300   0.01296   0.01613   2.00904
   A15        1.90441   0.00245   0.00221   0.03479   0.03687   1.94128
   A16        1.77655  -0.00078  -0.00047   0.01124   0.00998   1.78653
   A17        1.92962   0.00047   0.00026   0.00591   0.00659   1.93621
   A18        1.90809  -0.00224  -0.00188  -0.02087  -0.02275   1.88534
   A19        1.91985  -0.00322  -0.00377  -0.02826  -0.03162   1.88823
   A20        1.84558  -0.00147   0.00001   0.00237   0.00185   1.84743
   A21        1.89476   0.00093   0.00041  -0.01268  -0.01197   1.88280
   A22        1.97802   0.00278   0.00089   0.01243   0.01334   1.99135
   A23        1.85681   0.00284   0.00230   0.04359   0.04585   1.90265
   A24        1.96808  -0.00207  -0.00004  -0.02063  -0.02118   1.94690
   A25        1.90312  -0.00348  -0.00345  -0.03027  -0.03365   1.86947
   A26        1.90518   0.00248   0.00302   0.02797   0.03118   1.93635
   A27        1.88944   0.00137   0.00093   0.02255   0.02314   1.91258
   A28        1.77624  -0.00048  -0.00099   0.00614   0.00474   1.78098
   A29        1.98222   0.00034   0.00041  -0.00964  -0.00898   1.97324
   A30        2.00360  -0.00045  -0.00008  -0.01823  -0.01841   1.98519
   A31        1.85676   0.00090   0.00012   0.01250   0.01248   1.86924
   A32        1.90106   0.00253   0.00172   0.01097   0.01274   1.91380
   A33        1.85210  -0.00202  -0.00120  -0.01135  -0.01244   1.83966
   A34        1.96301  -0.00310  -0.00157  -0.01891  -0.02033   1.94268
   A35        1.96653   0.00027   0.00052  -0.00138  -0.00083   1.96570
   A36        1.91892   0.00156   0.00047   0.00922   0.00957   1.92849
   A37        1.87480  -0.00282  -0.00318  -0.01026  -0.01344   1.86136
   A38        1.90269   0.00304   0.00360   0.02531   0.02882   1.93150
   A39        1.91126   0.00172   0.00195   0.00813   0.00980   1.92106
   A40        1.93822  -0.00115  -0.00135  -0.00972  -0.01103   1.92719
   A41        1.92572  -0.00125  -0.00141  -0.01598  -0.01747   1.90825
   A42        1.91061   0.00051   0.00053   0.00311   0.00324   1.91385
   A43        2.25627   0.00328   0.00754   0.00423   0.01173   2.26800
   A44        1.83685   0.00171   0.00101   0.00658   0.00755   1.84440
   A45        2.19006  -0.00499  -0.00855  -0.01081  -0.01928   2.17078
   A46        1.96113   0.00449  -0.00002   0.02022   0.02013   1.98126
   A47        2.13205  -0.00354  -0.00050  -0.01816  -0.01876   2.11329
   A48        2.19000  -0.00096   0.00053  -0.00208  -0.00165   2.18834
   A49        1.93079   0.00022  -0.00351   0.00421   0.00068   1.93147
   A50        2.27229   0.00055   0.00404  -0.00444  -0.00042   2.27187
   A51        2.08010  -0.00077  -0.00054   0.00022  -0.00028   2.07982
   A52        2.13094  -0.01062  -0.00833  -0.03852  -0.04682   2.08411
   A53        2.19125   0.00670   0.00467   0.02493   0.02962   2.22087
   A54        1.96100   0.00392   0.00366   0.01360   0.01720   1.97820
   A55        2.20467   0.00409   0.00129   0.01525   0.01650   2.22116
   A56        2.09846  -0.00769  -0.00321  -0.04248  -0.04566   2.05279
   A57        1.98006   0.00360   0.00192   0.02723   0.02917   2.00923
    D1       -2.40079   0.00035   0.00143   0.04552   0.04708  -2.35371
    D2       -0.25895   0.00097   0.00033   0.04589   0.04648  -0.21248
    D3        1.85720  -0.00181   0.00052   0.01608   0.01638   1.87358
    D4       -0.16165  -0.00058  -0.00011  -0.01207  -0.01240  -0.17404
    D5        1.95831  -0.00235  -0.00096  -0.02130  -0.02224   1.93608
    D6       -2.25974  -0.00032  -0.00017  -0.01102  -0.01132  -2.27106
    D7       -3.01452   0.00127   0.00104   0.04069   0.04192  -2.97261
    D8       -1.01070   0.00004   0.00015   0.03181   0.03123  -0.97947
    D9        1.13005   0.00144   0.00138   0.04001   0.04194   1.17199
   D10       -3.10258   0.00012  -0.00004  -0.00401  -0.00369  -3.10628
   D11       -1.17596  -0.00095  -0.00137   0.00198  -0.00025  -1.17620
   D12        1.01622   0.00102   0.00104   0.01255   0.01410   1.03032
   D13        3.13699  -0.00016  -0.00022  -0.00009  -0.00029   3.13670
   D14       -1.04447  -0.00146  -0.00160  -0.00341  -0.00530  -1.04977
   D15        1.04544   0.00203   0.00224   0.02056   0.02307   1.06850
   D16       -2.59156  -0.00068  -0.00021   0.02633   0.02613  -2.56543
   D17        1.62989   0.00159   0.00180   0.03466   0.03698   1.66687
   D18       -0.54262   0.00035  -0.00035   0.02114   0.02032  -0.52230
   D19        0.54698  -0.00104  -0.00061   0.01066   0.01002   0.55701
   D20       -1.51475   0.00123   0.00140   0.01899   0.02087  -1.49388
   D21        2.59593  -0.00001  -0.00075   0.00547   0.00421   2.60014
   D22        0.00058   0.00004   0.00003  -0.00077  -0.00068  -0.00010
   D23       -3.14066   0.00006   0.00011  -0.00012   0.00010  -3.14057
   D24       -3.13845   0.00033   0.00037   0.01235   0.01255  -3.12590
   D25        0.00349   0.00035   0.00045   0.01300   0.01333   0.01682
   D26        3.14114  -0.00001  -0.00005   0.00190   0.00185  -3.14019
   D27       -0.00159  -0.00073  -0.00072  -0.02069  -0.02131  -0.02290
   D28       -0.00298  -0.00031  -0.00039  -0.01114  -0.01153  -0.01451
   D29        3.13747  -0.00103  -0.00105  -0.03373  -0.03469   3.10278
   D30        0.00108   0.00011   0.00014   0.00402   0.00418   0.00526
   D31       -3.13933   0.00087   0.00083   0.02752   0.02852  -3.11081
   D32        0.00124   0.00012   0.00016   0.00464   0.00476   0.00600
   D33       -3.14151   0.00000   0.00002  -0.00046  -0.00052   3.14116
   D34       -3.13991   0.00016   0.00022   0.00501   0.00529  -3.13462
   D35        0.00127   0.00014   0.00012   0.00424   0.00439   0.00566
   D36       -0.00008   0.00001   0.00003   0.00077   0.00079   0.00071
   D37        3.14132   0.00000   0.00000   0.00013   0.00012   3.14144
   D38        3.14006   0.00014   0.00017   0.00434   0.00446  -3.13866
   D39        0.00029   0.00005   0.00003   0.00164   0.00168   0.00197
   D40       -0.00177   0.00002   0.00005   0.00043   0.00045  -0.00132
   D41       -3.14154  -0.00007  -0.00008  -0.00227  -0.00233   3.13931
   D42       -0.00070  -0.00011  -0.00011  -0.00380  -0.00395  -0.00465
   D43        3.14107  -0.00009  -0.00008  -0.00319  -0.00329   3.13779
   D44        3.14113   0.00001   0.00001   0.00012   0.00011   3.14123
   D45       -0.00028   0.00002   0.00003   0.00073   0.00077   0.00049
   D46        2.70329   0.00045   0.00089  -0.06368  -0.06283   2.64046
   D47       -1.47555  -0.00289  -0.00324  -0.08977  -0.09296  -1.56852
   D48        0.63530   0.00138   0.00040  -0.03845  -0.03823   0.59708
   D49        0.56989  -0.00142  -0.00071  -0.06268  -0.06346   0.50643
   D50        2.67423  -0.00475  -0.00484  -0.08876  -0.09359   2.58064
   D51       -1.49810  -0.00048  -0.00119  -0.03745  -0.03885  -1.53696
   D52       -1.45577   0.00136   0.00159  -0.04705  -0.04531  -1.50108
   D53        0.64857  -0.00198  -0.00254  -0.07313  -0.07544   0.57313
   D54        2.75942   0.00229   0.00111  -0.02182  -0.02070   2.73872
   D55       -0.73464   0.00553   0.00561   0.11978   0.12525  -0.60940
   D56       -2.74612   0.00433   0.00405   0.09717   0.10125  -2.64486
   D57        1.37386   0.00502   0.00459   0.12057   0.12529   1.49915
   D58        1.36848   0.00235   0.00279   0.07744   0.08012   1.44860
   D59       -0.64300   0.00115   0.00123   0.05483   0.05613  -0.58687
   D60       -2.80621   0.00184   0.00177   0.07822   0.08017  -2.72604
   D61       -2.87339   0.00157   0.00206   0.08117   0.08308  -2.79030
   D62        1.39832   0.00037   0.00051   0.05856   0.05909   1.45741
   D63       -0.76488   0.00106   0.00104   0.08195   0.08313  -0.68175
   D64       -1.49819   0.00338   0.00268  -0.00576  -0.00323  -1.50142
   D65        2.70508   0.00148   0.00138  -0.01640  -0.01502   2.69005
   D66        0.52423   0.00164   0.00158  -0.01259  -0.01112   0.51311
   D67        0.51178   0.00020  -0.00048  -0.02599  -0.02671   0.48507
   D68       -1.56815  -0.00171  -0.00178  -0.03663  -0.03850  -1.60664
   D69        2.53420  -0.00155  -0.00158  -0.03282  -0.03460   2.49960
   D70        2.66049   0.00004  -0.00071  -0.04366  -0.04442   2.61607
   D71        0.58057  -0.00187  -0.00200  -0.05430  -0.05621   0.52435
   D72       -1.60028  -0.00171  -0.00180  -0.05050  -0.05232  -1.65259
   D73        1.08851   0.00064   0.00100   0.03233   0.03345   1.12196
   D74       -0.99055  -0.00066  -0.00063   0.01346   0.01303  -0.97752
   D75       -3.11235   0.00031   0.00060   0.02692   0.02769  -3.08466
   D76       -3.14080   0.00152   0.00133   0.04349   0.04467  -3.09612
   D77        1.06332   0.00021  -0.00030   0.02462   0.02426   1.08758
   D78       -1.05848   0.00119   0.00093   0.03808   0.03892  -1.01956
   D79       -0.93411   0.00075   0.00121   0.03458   0.03567  -0.89844
   D80       -3.01317  -0.00055  -0.00043   0.01571   0.01525  -2.99792
   D81        1.14822   0.00042   0.00080   0.02916   0.02992   1.17813
   D82       -0.00301  -0.00032  -0.00038  -0.01129  -0.01175  -0.01476
   D83        3.13959  -0.00021  -0.00027  -0.00682  -0.00713   3.13246
   D84        3.13891  -0.00030  -0.00031  -0.01068  -0.01104   3.12787
   D85       -0.00167  -0.00020  -0.00019  -0.00621  -0.00642  -0.00809
   D86        0.00391   0.00015   0.00013   0.00559   0.00570   0.00962
   D87       -3.13958   0.00022   0.00024   0.00832   0.00865  -3.13093
   D88       -3.13892   0.00002  -0.00001   0.00012   0.00005  -3.13887
   D89        0.00077   0.00009   0.00010   0.00285   0.00299   0.00377
         Item               Value     Threshold  Converged?
 Maximum Force            0.021064     0.000450     NO 
 RMS     Force            0.003456     0.000300     NO 
 Maximum Displacement     0.234967     0.001800     NO 
 RMS     Displacement     0.067016     0.001200     NO 
 Predicted change in Energy=-6.580321D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.007732    0.445634    0.985604
      2          8           0        1.273022   -2.368506   -1.078572
      3          8           0        3.563858   -2.125275    0.285587
      4          8           0        3.686904    2.630291    0.409145
      5          8           0       -4.650172    1.376293   -0.433050
      6          7           0       -0.152636    0.209729    0.158394
      7          7           0       -1.590724    1.935323   -0.387026
      8          7           0       -1.884471   -1.589527    0.570171
      9          7           0       -4.134526   -0.764058    0.197894
     10          6           0        1.755043   -1.071084   -0.855181
     11          6           0        1.065797   -0.488851    0.420852
     12          6           0        3.255098   -0.982089   -0.490916
     13          6           0        3.302214    0.300625    0.370929
     14          6           0        3.606662    1.529872   -0.480504
     15          6           0       -1.449896   -0.307877    0.233553
     16          6           0       -0.303865    1.565524   -0.208600
     17          6           0       -2.324887    0.781083   -0.121501
     18          6           0       -3.768148    0.555008   -0.148693
     19          6           0       -3.195487   -1.730331    0.529931
     20          1           0        1.572990   -0.407525   -1.750446
     21          1           0        0.870668   -1.293219    1.191087
     22          1           0        3.923395   -0.946704   -1.389242
     23          1           0        4.029845    0.222315    1.222754
     24          1           0        2.792893    1.692270   -1.240782
     25          1           0        4.591097    1.385039   -1.005068
     26          1           0        1.831332   -2.742463   -1.772533
     27          1           0        4.493501   -2.042223    0.533787
     28          1           0        0.566301    2.226798   -0.304589
     29          1           0        3.883881    3.403109   -0.134307
     30          1           0       -3.614298   -2.726152    0.786362
     31          1           0       -5.100523   -0.999228    0.205261
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.566511   0.000000
     3  O    3.085632   2.677316   0.000000
     4  O    2.815076   5.747008   4.758762   0.000000
     5  O    6.870690   7.037360   8.958108   8.472818   0.000000
     6  N    2.325321   3.195290   4.390985   4.545775   4.683856
     7  N    4.129427   5.215574   6.596254   5.382400   3.110443
     8  N    4.411770   3.646221   5.481998   6.990925   4.177517
     9  N    6.309609   5.783181   7.818293   8.528834   2.290215
    10  C    2.398494   1.401981   2.384215   4.362430   6.869834
    11  C    1.442029   2.413362   2.989396   4.074234   6.072908
    12  C    2.403004   2.489200   1.416038   3.747781   8.249764
    13  C    1.440325   3.652798   2.441460   2.361523   8.064979
    14  C    2.425206   4.582676   3.734812   1.417335   8.258399
    15  C    3.617810   3.658161   5.333233   5.920337   3.677302
    16  C    2.832624   4.326663   5.368938   4.176312   4.356210
    17  C    4.484394   4.876560   6.579510   6.312114   2.420390
    18  C    5.887222   5.901271   7.818620   7.758594   1.238279
    19  C    5.658264   4.791880   6.775280   8.148431   3.562942
    20  H    2.898767   2.094479   3.325605   4.284950   6.606457
    21  H    2.087761   2.543518   2.960662   4.892499   6.343800
    22  H    3.353843   3.023659   2.079266   4.010613   8.934017
    23  H    2.048183   4.428152   2.570331   2.564745   8.911568
    24  H    2.669714   4.338919   4.183041   2.097952   7.493429
    25  H    3.393969   5.010402   3.878571   2.090028   9.258959
    26  H    4.219288   0.965990   2.760149   6.088461   7.795400
    27  H    3.545788   3.616303   0.965783   4.743261   9.809575
    28  H    2.629613   4.713314   5.317348   3.226513   5.286914
    29  H    3.677063   6.404667   5.553535   0.965084   8.776519
    30  H    6.458107   5.243261   7.220647   9.063185   4.403415
    31  H    7.295468   6.644187   8.737616   9.509672   2.500672
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.311548   0.000000
     8  N    2.531035   3.664298   0.000000
     9  N    4.099423   3.754959   2.425435   0.000000
    10  C    2.511385   4.522367   3.942902   5.990847   0.000000
    11  C    1.428803   3.685972   3.152439   5.212371   1.562791
    12  C    3.668063   5.657215   5.282998   7.424859   1.546213
    13  C    3.462575   5.214171   5.523955   7.514559   2.403887
    14  C    4.035256   5.214015   6.402119   8.102366   3.214631
    15  C    1.398731   2.331715   1.394559   2.723345   3.469792
    16  C    1.412705   1.350775   3.613744   4.501794   3.407179
    17  C    2.263506   1.393473   2.508420   2.400889   4.540334
    18  C    3.644920   2.589063   2.943473   1.412193   5.800770
    19  C    3.627783   4.105252   1.319169   1.387706   5.182748
    20  H    2.646216   4.166166   4.328560   6.041430   1.129139
    21  H    2.091043   4.355729   2.839741   5.130148   2.240240
    22  H    4.510714   6.302065   6.163103   8.214770   2.236614
    23  H    4.315805   6.092338   6.219950   8.287353   3.341470
    24  H    3.582145   4.472591   5.993954   7.489490   2.976902
    25  H    5.023744   6.236962   7.298110   9.066544   3.754759
    26  H    4.047227   5.959176   4.541445   6.586967   1.908104
    27  H    5.176755   7.327111   6.394121   8.728652   3.220480
    28  H    2.190843   2.178190   4.619073   5.594237   3.548561
    29  H    5.155271   5.673584   7.661370   9.042703   5.006997
    30  H    4.582231   5.215462   2.081094   2.113468   5.853523
    31  H    5.093659   4.613143   3.290076   0.994239   6.937470
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.422322   0.000000
    13  C    2.372198   1.546077   0.000000
    14  C    3.368038   2.536465   1.526000   0.000000
    15  C    2.529139   4.807951   4.792880   5.427337   0.000000
    16  C    2.548066   4.385915   3.865182   3.920131   2.240205
    17  C    3.661095   5.863572   5.669003   5.989394   1.441356
    18  C    4.978057   7.197622   7.093993   7.446361   2.502993
    19  C    4.439788   6.573587   6.809565   7.610462   2.271190
    20  H    2.231231   2.178538   2.827000   3.082545   3.617184
    21  H    1.130640   2.934526   3.020829   4.271970   2.696811
    22  H    3.413493   1.120206   2.244972   2.656982   5.649232
    23  H    3.151886   2.233268   1.123025   2.188579   5.593495
    24  H    3.240551   2.815693   2.189452   1.125441   4.916860
    25  H    4.239392   2.766322   2.174981   1.124836   6.394822
    26  H    3.236626   2.601647   4.002288   4.803538   4.551708
    27  H    3.764953   1.925497   2.633367   3.817739   6.198553
    28  H    2.854910   4.190621   3.413457   3.124171   3.283174
    29  H    4.837059   4.444378   3.196718   1.925024   6.508142
    30  H    5.200231   7.201513   7.561223   8.477084   3.292155
    31  H    6.191161   8.384591   8.504296   9.092948   3.715622
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.169669   0.000000
    18  C    3.609153   1.461113   0.000000
    19  C    4.446298   2.736697   2.451784   0.000000
    20  H    3.129344   4.388587   5.658607   5.448697   0.000000
    21  H    3.392796   4.029540   5.170065   4.142682   3.151242
    22  H    5.057166   6.605561   7.934351   7.414565   2.438357
    23  H    4.757523   6.519345   7.924661   7.516532   3.908037
    24  H    3.266707   5.317398   6.747835   7.121117   2.481342
    25  H    4.962619   6.998306   8.443892   8.525998   3.588572
    26  H    5.056056   5.693456   6.698085   5.620913   2.349290
    27  H    6.048280   7.408837   8.687130   7.695311   4.052078
    28  H    1.097127   3.237682   4.648294   5.523255   3.169162
    29  H    4.573779   6.739731   8.164890   8.769884   4.740575
    30  H    5.510662   3.845451   3.415261   1.110324   6.222490
    31  H    5.455013   3.313675   2.077536   2.066177   6.979304
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.012145   0.000000
    23  H    3.504032   2.863644   0.000000
    24  H    4.303728   2.874762   3.124072   0.000000
    25  H    5.083085   2.455695   2.574902   1.839427   0.000000
    26  H    3.436019   2.783593   4.753431   4.568830   5.024099
    27  H    3.757388   2.285437   2.412008   4.470749   3.758154
    28  H    3.836692   4.745278   4.283324   2.473841   4.171116
    29  H    5.735121   4.527393   3.461267   2.311171   2.308893
    30  H    4.725677   8.044657   8.204682   8.042627   9.350915
    31  H    6.059159   9.163858   9.267744   8.464114  10.053712
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.591182   0.000000
    28  H    5.333734   5.860914   0.000000
    29  H    6.683172   5.519929   3.524065   0.000000
    30  H    6.016901   8.140513   6.572618   9.728214   0.000000
    31  H    7.416277   9.656141   6.540650  10.010764   2.351343
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.830710    0.461523   -1.017569
      2          8           0       -1.087800   -2.365962    1.025324
      3          8           0       -3.369668   -2.129556   -0.354970
      4          8           0       -3.533660    2.625726   -0.433757
      5          8           0        4.807123    1.436560    0.463939
      6          7           0        0.324945    0.236508   -0.175170
      7          7           0        1.743331    1.969240    0.398478
      8          7           0        2.075833   -1.543463   -0.590178
      9          7           0        4.315458   -0.702001   -0.191733
     10          6           0       -1.579437   -1.070700    0.810525
     11          6           0       -0.885133   -0.470121   -0.454213
     12          6           0       -3.077247   -0.991296    0.434977
     13          6           0       -3.128755    0.299251   -0.414840
     14          6           0       -3.450860    1.517479    0.445884
     15          6           0        1.627282   -0.268984   -0.244779
     16          6           0        0.461258    1.589952    0.206069
     17          6           0        2.489754    0.824091    0.127823
     18          6           0        3.934689    0.610390    0.164546
     19          6           0        3.387674   -1.673183   -0.540660
     20          1           0       -1.410437   -0.414283    1.713581
     21          1           0       -0.676740   -1.265249   -1.230544
     22          1           0       -3.753019   -0.970464    1.328150
     23          1           0       -3.848806    0.222843   -1.273254
     24          1           0       -2.644683    1.679608    1.214266
     25          1           0       -4.438158    1.358967    0.961027
     26          1           0       -1.648343   -2.751495    1.711103
     27          1           0       -4.297984   -2.052233   -0.609892
     28          1           0       -0.415450    2.242632    0.301353
     29          1           0       -3.741802    3.391488    0.115491
     30          1           0        3.817298   -2.662772   -0.803256
     31          1           0        5.283520   -0.928634   -0.193527
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7557582      0.2239280      0.1836032
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       862.0544512754 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.195030452533     A.U. after   14 cycles
             Convg  =    0.3150D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.006462876   -0.001890865    0.001949422
      2        8           0.000354744    0.002028254    0.000828422
      3        8           0.001953840    0.000748802   -0.003052706
      4        8           0.000821647   -0.000906710   -0.003372442
      5        8          -0.002835818    0.000986233   -0.000646693
      6        7          -0.010585462    0.004631921   -0.002293874
      7        7           0.004831073   -0.002960750    0.001029047
      8        7           0.003171842    0.001186126   -0.000026106
      9        7          -0.002508810   -0.005511757    0.001204459
     10        6           0.001594732    0.000592928   -0.002803981
     11        6           0.004113471   -0.001598853    0.001116364
     12        6          -0.000797378   -0.000858202    0.003461471
     13        6          -0.003468904   -0.002372927    0.000348027
     14        6           0.000770773    0.001344459    0.000570643
     15        6           0.000799509   -0.001878972    0.000718611
     16        6          -0.002119546    0.006121488   -0.002913045
     17        6          -0.005156129   -0.000823043    0.000184588
     18        6           0.007077043    0.006314709   -0.000974132
     19        6          -0.004205110    0.000063721   -0.000314327
     20        1          -0.000477926   -0.003105010    0.000605093
     21        1           0.001204293   -0.001451103   -0.001298370
     22        1          -0.001417469    0.003042716    0.000136079
     23        1          -0.000701414   -0.000015257    0.000326705
     24        1           0.001334375    0.000526379    0.001612467
     25        1          -0.001147809    0.000271839   -0.000159958
     26        1           0.000513525   -0.002291596    0.000949340
     27        1           0.000124612   -0.000939768    0.000978592
     28        1           0.000496834   -0.000311595    0.000727503
     29        1          -0.000291161    0.000562153    0.000565062
     30        1           0.001317711   -0.001738935    0.000653979
     31        1          -0.001229963    0.000233614   -0.000110238
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010585462 RMS     0.002578118

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.012928576 RMS     0.001559471
 Search for a local minimum.
 Step number   3 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 DE= -6.40D-03 DEPred=-6.58D-03 R= 9.72D-01
 SS=  1.41D+00  RLast= 4.32D-01 DXNew= 8.4853D-01 1.2969D+00
 Trust test= 9.72D-01 RLast= 4.32D-01 DXMaxT set to 8.49D-01
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00233   0.00466   0.00599   0.00786   0.01242
     Eigenvalues ---    0.01337   0.01469   0.01489   0.01603   0.01680
     Eigenvalues ---    0.01684   0.01982   0.02104   0.02132   0.02203
     Eigenvalues ---    0.02266   0.02371   0.02490   0.03086   0.03733
     Eigenvalues ---    0.04376   0.04814   0.05102   0.05582   0.05591
     Eigenvalues ---    0.05652   0.05977   0.06097   0.06316   0.07148
     Eigenvalues ---    0.07697   0.08051   0.09868   0.11088   0.13048
     Eigenvalues ---    0.13519   0.15038   0.15950   0.15996   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16304   0.16520   0.17976
     Eigenvalues ---    0.19909   0.22019   0.22289   0.23812   0.24237
     Eigenvalues ---    0.24638   0.24995   0.25009   0.25275   0.26735
     Eigenvalues ---    0.29568   0.29695   0.30132   0.33122   0.33532
     Eigenvalues ---    0.33975   0.34111   0.34202   0.34305   0.34369
     Eigenvalues ---    0.35802   0.36613   0.37132   0.38354   0.39815
     Eigenvalues ---    0.41279   0.41865   0.43115   0.43302   0.44606
     Eigenvalues ---    0.45068   0.46533   0.48389   0.50096   0.52715
     Eigenvalues ---    0.52870   0.52901   0.52995   0.57911   0.63993
     Eigenvalues ---    0.84548   0.965131000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.04961461D-03 EMin= 2.32888477D-03
 Quartic linear search produced a step of  0.10461.
 Iteration  1 RMS(Cart)=  0.07573604 RMS(Int)=  0.00191951
 Iteration  2 RMS(Cart)=  0.00301216 RMS(Int)=  0.00032086
 Iteration  3 RMS(Cart)=  0.00000492 RMS(Int)=  0.00032084
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00032084
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.72504   0.00324  -0.00034   0.00728   0.00711   2.73215
    R2        2.72182  -0.00241  -0.00183  -0.01142  -0.01279   2.70903
    R3        2.64936  -0.00034  -0.00175  -0.00260  -0.00435   2.64501
    R4        1.82546   0.00050  -0.00057   0.00040  -0.00017   1.82529
    R5        2.67592  -0.00053  -0.00168  -0.00304  -0.00471   2.67121
    R6        1.82506   0.00029  -0.00065  -0.00009  -0.00074   1.82433
    R7        2.67837  -0.00200  -0.00062  -0.00544  -0.00606   2.67232
    R8        1.82374   0.00007  -0.00072  -0.00059  -0.00131   1.82244
    R9        2.34001   0.00282   0.00031   0.00334   0.00365   2.34366
   R10        2.70005   0.01293  -0.00787   0.03427   0.02640   2.72645
   R11        2.64322   0.00144  -0.00120   0.00162   0.00041   2.64363
   R12        2.66962   0.00275   0.00118   0.00674   0.00793   2.67756
   R13        2.55259  -0.00328   0.00001  -0.00584  -0.00582   2.54678
   R14        2.63328   0.00146  -0.00063   0.00176   0.00114   2.63442
   R15        2.63533  -0.00045   0.00024  -0.00118  -0.00094   2.63440
   R16        2.49287   0.00368  -0.00073   0.00497   0.00425   2.49712
   R17        2.66866   0.00712  -0.00088   0.01549   0.01461   2.68327
   R18        2.62238   0.00138  -0.00268   0.00092  -0.00176   2.62063
   R19        1.87884   0.00114  -0.00220   0.00038  -0.00182   1.87702
   R20        2.95325   0.00133   0.00319   0.01113   0.01397   2.96721
   R21        2.92192  -0.00046   0.00166   0.00297   0.00427   2.92619
   R22        2.13376  -0.00223   0.00258  -0.00412  -0.00154   2.13223
   R23        2.13660  -0.00006   0.00312   0.00296   0.00607   2.14267
   R24        2.92166  -0.00177   0.00036  -0.00728  -0.00679   2.91487
   R25        2.11688  -0.00086   0.00205  -0.00051   0.00154   2.11842
   R26        2.88372   0.00218  -0.00024   0.00714   0.00690   2.89062
   R27        2.12221  -0.00021   0.00221   0.00159   0.00380   2.12601
   R28        2.12677  -0.00198   0.00243  -0.00348  -0.00105   2.12572
   R29        2.12563  -0.00096   0.00247  -0.00040   0.00207   2.12770
   R30        2.72377   0.00110   0.00238   0.00393   0.00629   2.73006
   R31        2.07327   0.00014   0.00101   0.00141   0.00242   2.07569
   R32        2.76110  -0.00138  -0.00299  -0.00717  -0.01016   2.75094
   R33        2.09821   0.00121   0.00069   0.00439   0.00509   2.10329
    A1        1.93337   0.00047   0.00139   0.00782   0.00771   1.94108
    A2        1.84835   0.00314  -0.00091   0.01891   0.01800   1.86635
    A3        1.85604   0.00236  -0.00064   0.01425   0.01361   1.86965
    A4        1.85440   0.00143  -0.00066   0.00838   0.00772   1.86212
    A5        2.21442  -0.00031  -0.00037  -0.00208  -0.00246   2.21196
    A6        2.22463  -0.00032   0.00206   0.00035   0.00240   2.22704
    A7        1.84400   0.00063  -0.00170   0.00169  -0.00002   1.84399
    A8        1.82347   0.00301  -0.00128   0.00951   0.00825   1.83172
    A9        1.98278   0.00116   0.00017   0.00493   0.00511   1.98789
   A10        2.13360  -0.00144  -0.00165  -0.00623  -0.00788   2.12571
   A11        2.06556   0.00022   0.00017  -0.00069  -0.00052   2.06504
   A12        2.08402   0.00122   0.00148   0.00691   0.00839   2.09241
   A13        1.89995  -0.00048  -0.00516  -0.01887  -0.02310   1.87685
   A14        2.00904   0.00009   0.00169  -0.00458  -0.00235   2.00669
   A15        1.94128   0.00026   0.00386   0.00466   0.00814   1.94942
   A16        1.78653  -0.00003   0.00104   0.01532   0.01437   1.80090
   A17        1.93621   0.00020   0.00069   0.00662   0.00766   1.94387
   A18        1.88534  -0.00005  -0.00238  -0.00200  -0.00390   1.88145
   A19        1.88823   0.00153  -0.00331   0.01194   0.00893   1.89715
   A20        1.84743  -0.00125   0.00019   0.00968   0.00831   1.85574
   A21        1.88280  -0.00028  -0.00125  -0.01440  -0.01539   1.86740
   A22        1.99135   0.00089   0.00140   0.00989   0.01181   2.00316
   A23        1.90265   0.00085   0.00480   0.01498   0.01966   1.92232
   A24        1.94690  -0.00175  -0.00222  -0.03253  -0.03473   1.91217
   A25        1.86947   0.00011  -0.00352   0.00271  -0.00089   1.86858
   A26        1.93635   0.00018   0.00326   0.01283   0.01620   1.95256
   A27        1.91258   0.00021   0.00242   0.00230   0.00453   1.91711
   A28        1.78098   0.00104   0.00050   0.01783   0.01706   1.79804
   A29        1.97324  -0.00063  -0.00094  -0.01227  -0.01263   1.96061
   A30        1.98519  -0.00082  -0.00193  -0.02124  -0.02265   1.96254
   A31        1.86924   0.00043   0.00131   0.00911   0.00994   1.87918
   A32        1.91380   0.00043   0.00133   0.00486   0.00624   1.92004
   A33        1.83966  -0.00024  -0.00130  -0.00089  -0.00190   1.83776
   A34        1.94268  -0.00055  -0.00213  -0.00774  -0.00957   1.93311
   A35        1.96570  -0.00030  -0.00009  -0.00418  -0.00428   1.96141
   A36        1.92849   0.00027   0.00100  -0.00012   0.00068   1.92917
   A37        1.86136   0.00256  -0.00141   0.01141   0.00999   1.87135
   A38        1.93150  -0.00119   0.00301  -0.00442  -0.00142   1.93008
   A39        1.92106  -0.00093   0.00102  -0.00245  -0.00146   1.91959
   A40        1.92719  -0.00028  -0.00115  -0.00134  -0.00249   1.92470
   A41        1.90825  -0.00009  -0.00183   0.00066  -0.00119   1.90706
   A42        1.91385  -0.00003   0.00034  -0.00348  -0.00318   1.91066
   A43        2.26800   0.00039   0.00123   0.00317   0.00440   2.27240
   A44        1.84440  -0.00027   0.00079   0.00119   0.00197   1.84637
   A45        2.17078  -0.00012  -0.00202  -0.00435  -0.00637   2.16441
   A46        1.98126  -0.00170   0.00211  -0.00603  -0.00396   1.97730
   A47        2.11329   0.00011  -0.00196  -0.00271  -0.00475   2.10855
   A48        2.18834   0.00158  -0.00017   0.00839   0.00814   2.19648
   A49        1.93147  -0.00167   0.00007  -0.00635  -0.00628   1.92519
   A50        2.27187   0.00049  -0.00004   0.00282   0.00278   2.27465
   A51        2.07982   0.00118  -0.00003   0.00354   0.00350   2.08332
   A52        2.08411  -0.00144  -0.00490  -0.01098  -0.01588   2.06823
   A53        2.22087   0.00136   0.00310   0.00850   0.01160   2.23247
   A54        1.97820   0.00008   0.00180   0.00249   0.00428   1.98248
   A55        2.22116  -0.00086   0.00173  -0.00041   0.00133   2.22249
   A56        2.05279  -0.00159  -0.00478  -0.01648  -0.02127   2.03153
   A57        2.00923   0.00245   0.00305   0.01689   0.01994   2.02917
    D1       -2.35371   0.00039   0.00493   0.05028   0.05534  -2.29837
    D2       -0.21248   0.00157   0.00486   0.07411   0.07941  -0.13307
    D3        1.87358  -0.00129   0.00171   0.03395   0.03573   1.90931
    D4       -0.17404  -0.00088  -0.00130  -0.02209  -0.02369  -0.19773
    D5        1.93608  -0.00103  -0.00233  -0.02318  -0.02563   1.91045
    D6       -2.27106  -0.00063  -0.00118  -0.02133  -0.02269  -2.29375
    D7       -2.97261   0.00118   0.00438   0.05720   0.06229  -2.91032
    D8       -0.97947   0.00087   0.00327   0.06107   0.06355  -0.91592
    D9        1.17199   0.00109   0.00439   0.05864   0.06311   1.23510
   D10       -3.10628  -0.00046  -0.00039  -0.00232  -0.00211  -3.10839
   D11       -1.17620   0.00090  -0.00003   0.02603   0.02534  -1.15086
   D12        1.03032   0.00011   0.00147   0.00957   0.01112   1.04144
   D13        3.13670   0.00029  -0.00003   0.01149   0.01146  -3.13502
   D14       -1.04977   0.00085  -0.00055   0.01433   0.01375  -1.03602
   D15        1.06850  -0.00059   0.00241   0.00543   0.00787   1.07637
   D16       -2.56543  -0.00008   0.00273   0.04682   0.04906  -2.51637
   D17        1.66687  -0.00008   0.00387   0.02068   0.02503   1.69189
   D18       -0.52230   0.00090   0.00213   0.04448   0.04662  -0.47568
   D19        0.55701  -0.00012   0.00105   0.04328   0.04384   0.60084
   D20       -1.49388  -0.00013   0.00218   0.01714   0.01981  -1.47408
   D21        2.60014   0.00086   0.00044   0.04094   0.04140   2.64154
   D22       -0.00010   0.00003  -0.00007   0.00078   0.00073   0.00063
   D23       -3.14057  -0.00006   0.00001  -0.00231  -0.00227   3.14035
   D24       -3.12590   0.00007   0.00131   0.00370   0.00499  -3.12090
   D25        0.01682  -0.00001   0.00139   0.00061   0.00200   0.01881
   D26       -3.14019   0.00005   0.00019   0.00207   0.00226  -3.13793
   D27       -0.02290  -0.00030  -0.00223  -0.01314  -0.01531  -0.03821
   D28       -0.01451   0.00001  -0.00121  -0.00090  -0.00211  -0.01662
   D29        3.10278  -0.00034  -0.00363  -0.01611  -0.01968   3.08310
   D30        0.00526   0.00001   0.00044   0.00082   0.00125   0.00651
   D31       -3.11081   0.00040   0.00298   0.01699   0.02009  -3.09072
   D32        0.00600  -0.00003   0.00050  -0.00045   0.00005   0.00605
   D33        3.14116   0.00002  -0.00005   0.00030   0.00024   3.14140
   D34       -3.13462  -0.00003   0.00055  -0.00051   0.00006  -3.13456
   D35        0.00566   0.00007   0.00046   0.00310   0.00355   0.00921
   D36        0.00071   0.00000   0.00008   0.00023   0.00032   0.00103
   D37        3.14144   0.00003   0.00001   0.00114   0.00115  -3.14059
   D38       -3.13866  -0.00005   0.00047  -0.00252  -0.00201  -3.14068
   D39        0.00197   0.00005   0.00018   0.00237   0.00254   0.00451
   D40       -0.00132  -0.00010   0.00005  -0.00491  -0.00482  -0.00615
   D41        3.13931   0.00000  -0.00024  -0.00002  -0.00027   3.13904
   D42       -0.00465  -0.00006  -0.00041  -0.00310  -0.00351  -0.00816
   D43        3.13779  -0.00008  -0.00034  -0.00397  -0.00432   3.13346
   D44        3.14123  -0.00001   0.00001  -0.00067  -0.00063   3.14060
   D45        0.00049  -0.00003   0.00008  -0.00154  -0.00145  -0.00096
   D46        2.64046  -0.00199  -0.00657  -0.10328  -0.10998   2.53049
   D47       -1.56852  -0.00043  -0.00973  -0.07643  -0.08620  -1.65472
   D48        0.59708  -0.00001  -0.00400  -0.07484  -0.07887   0.51821
   D49        0.50643  -0.00185  -0.00664  -0.09732  -0.10394   0.40250
   D50        2.58064  -0.00029  -0.00979  -0.07047  -0.08016   2.50047
   D51       -1.53696   0.00013  -0.00406  -0.06888  -0.07282  -1.60978
   D52       -1.50108  -0.00186  -0.00474  -0.10584  -0.11042  -1.61150
   D53        0.57313  -0.00029  -0.00789  -0.07899  -0.08665   0.48648
   D54        2.73872   0.00012  -0.00217  -0.07740  -0.07931   2.65941
   D55       -0.60940   0.00191   0.01310   0.11876   0.13190  -0.47749
   D56       -2.64486   0.00120   0.01059   0.09531   0.10619  -2.53867
   D57        1.49915   0.00186   0.01311   0.11595   0.12928   1.62843
   D58        1.44860   0.00135   0.00838   0.10354   0.11201   1.56061
   D59       -0.58687   0.00064   0.00587   0.08009   0.08630  -0.50056
   D60       -2.72604   0.00130   0.00839   0.10073   0.10939  -2.61665
   D61       -2.79030   0.00154   0.00869   0.11752   0.12597  -2.66433
   D62        1.45741   0.00083   0.00618   0.09407   0.10026   1.55768
   D63       -0.68175   0.00149   0.00870   0.11471   0.12335  -0.55841
   D64       -1.50142  -0.00047  -0.00034  -0.05558  -0.05607  -1.55749
   D65        2.69005  -0.00096  -0.00157  -0.06273  -0.06432   2.62574
   D66        0.51311  -0.00066  -0.00116  -0.05337  -0.05466   0.45845
   D67        0.48507   0.00025  -0.00279  -0.03819  -0.04125   0.44382
   D68       -1.60664  -0.00023  -0.00403  -0.04534  -0.04949  -1.65613
   D69        2.49960   0.00007  -0.00362  -0.03597  -0.03983   2.45976
   D70        2.61607  -0.00026  -0.00465  -0.05264  -0.05747   2.55860
   D71        0.52435  -0.00075  -0.00588  -0.05979  -0.06571   0.45864
   D72       -1.65259  -0.00045  -0.00547  -0.05042  -0.05606  -1.70865
   D73        1.12196   0.00012   0.00350   0.03780   0.04154   1.16350
   D74       -0.97752   0.00015   0.00136   0.03698   0.03859  -0.93893
   D75       -3.08466   0.00042   0.00290   0.04170   0.04485  -3.03981
   D76       -3.09612   0.00060   0.00467   0.04740   0.05186  -3.04426
   D77        1.08758   0.00063   0.00254   0.04657   0.04892   1.13650
   D78       -1.01956   0.00089   0.00407   0.05130   0.05517  -0.96438
   D79       -0.89844   0.00000   0.00373   0.03609   0.03977  -0.85867
   D80       -2.99792   0.00003   0.00160   0.03527   0.03682  -2.96110
   D81        1.17813   0.00030   0.00313   0.03999   0.04308   1.22121
   D82       -0.01476   0.00004  -0.00123  -0.00008  -0.00132  -0.01608
   D83        3.13246   0.00000  -0.00075  -0.00074  -0.00150   3.13097
   D84        3.12787  -0.00004  -0.00115  -0.00295  -0.00409   3.12378
   D85       -0.00809  -0.00008  -0.00067  -0.00361  -0.00427  -0.01236
   D86        0.00962   0.00009   0.00060   0.00525   0.00588   0.01549
   D87       -3.13093  -0.00002   0.00090  -0.00008   0.00083  -3.13010
   D88       -3.13887   0.00012   0.00000   0.00602   0.00606  -3.13281
   D89        0.00377   0.00002   0.00031   0.00069   0.00101   0.00478
         Item               Value     Threshold  Converged?
 Maximum Force            0.012929     0.000450     NO 
 RMS     Force            0.001559     0.000300     NO 
 Maximum Displacement     0.286882     0.001800     NO 
 RMS     Displacement     0.075506     0.001200     NO 
 Predicted change in Energy=-2.636960D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.006648    0.383031    1.014347
      2          8           0        1.343335   -2.456216   -0.983228
      3          8           0        3.688030   -2.116732    0.157554
      4          8           0        3.693015    2.624025    0.485615
      5          8           0       -4.651130    1.411657   -0.472719
      6          7           0       -0.160184    0.194839    0.131839
      7          7           0       -1.573344    1.929137   -0.441884
      8          7           0       -1.923438   -1.565293    0.591048
      9          7           0       -4.165623   -0.718633    0.206307
     10          6           0        1.768985   -1.129155   -0.853512
     11          6           0        1.058402   -0.525764    0.409999
     12          6           0        3.273144   -0.953627   -0.530314
     13          6           0        3.289763    0.290143    0.381834
     14          6           0        3.564976    1.555722   -0.432045
     15          6           0       -1.465059   -0.301128    0.223373
     16          6           0       -0.292829    1.549478   -0.261819
     17          6           0       -2.329144    0.794264   -0.151584
     18          6           0       -3.770666    0.592207   -0.170379
     19          6           0       -3.238720   -1.688202    0.558352
     20          1           0        1.542598   -0.526087   -1.779890
     21          1           0        0.861560   -1.349169    1.164240
     22          1           0        3.893969   -0.815696   -1.453482
     23          1           0        4.029515    0.193898    1.223977
     24          1           0        2.720248    1.749419   -1.149177
     25          1           0        4.523831    1.425987   -1.007793
     26          1           0        1.932630   -2.879649   -1.620722
     27          1           0        4.618064   -1.995227    0.386148
     28          1           0        0.589415    2.197016   -0.355832
     29          1           0        3.860204    3.418173   -0.035372
     30          1           0       -3.650182   -2.681681    0.845585
     31          1           0       -5.135413   -0.932937    0.219831
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.534348   0.000000
     3  O    3.132084   2.629492   0.000000
     4  O    2.854023   5.786825   4.752097   0.000000
     5  O    6.898945   7.152249   9.076803   8.486047   0.000000
     6  N    2.347211   3.245310   4.489184   4.568725   4.691986
     7  N    4.162619   5.294468   6.664115   5.392371   3.121138
     8  N    4.406895   3.734152   5.655137   7.007571   4.175420
     9  N    6.321671   5.897695   7.977275   8.544564   2.287997
    10  C    2.414971   1.399677   2.383337   4.425100   6.915100
    11  C    1.445792   2.397689   3.083804   4.107076   6.093566
    12  C    2.403465   2.487382   1.413543   3.742726   8.269946
    13  C    1.433557   3.632419   2.449891   2.370736   8.065100
    14  C    2.428094   4.618998   3.721517   1.414130   8.217470
    15  C    3.625805   3.739969   5.463979   5.935572   3.683643
    16  C    2.876942   4.386690   5.428094   4.195266   4.365577
    17  C    4.508614   4.974369   6.691475   6.326171   2.424030
    18  C    5.901245   6.008878   7.942168   7.763063   1.240211
    19  C    5.657899   4.895053   6.951557   8.163917   3.559092
    20  H    2.974828   2.097563   3.299503   4.436216   6.620107
    21  H    2.081877   2.463591   3.097015   4.925844   6.378993
    22  H    3.330031   3.068906   2.080996   3.953753   8.884915
    23  H    2.042475   4.371547   2.567661   2.562017   8.928343
    24  H    2.656516   4.428407   4.194195   2.093742   7.410054
    25  H    3.393084   5.018730   3.821970   2.087060   9.190561
    26  H    4.194538   0.965899   2.612611   6.150288   7.942236
    27  H    3.587511   3.579323   0.965393   4.712016   9.912743
    28  H    2.678896   4.755480   5.336048   3.243871   5.300355
    29  H    3.708055   6.460767   5.540943   0.964391   8.755581
    30  H    6.435889   5.322650   7.392016   9.066567   4.415341
    31  H    7.305619   6.763276   8.902718   9.521752   2.492243
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.309538   0.000000
     8  N    2.533377   3.660677   0.000000
     9  N    4.108956   3.761748   2.427397   0.000000
    10  C    2.538813   4.549038   3.988854   6.042460   0.000000
    11  C    1.442773   3.698423   3.163032   5.231552   1.570181
    12  C    3.680376   5.639734   5.351267   7.478843   1.548471
    13  C    3.460306   5.197559   5.537497   7.525372   2.419349
    14  C    4.005845   5.151881   6.396104   8.083462   3.257573
    15  C    1.398949   2.329887   1.394063   2.732700   3.507756
    16  C    1.416901   1.347696   3.617744   4.512428   3.431655
    17  C    2.268044   1.394074   2.506712   2.406159   4.581146
    18  C    3.644834   2.586372   2.940549   1.419925   5.841019
    19  C    3.633888   4.105982   1.321417   1.386776   5.232878
    20  H    2.659682   4.186583   4.326049   6.046970   1.128325
    21  H    2.119853   4.388130   2.851574   5.156335   2.223320
    22  H    4.468846   6.200722   6.211620   8.229299   2.230197
    23  H    4.329705   6.097391   6.239632   8.308349   3.343116
    24  H    3.514913   4.355169   5.964857   7.439344   3.046064
    25  H    4.975388   6.144018   7.285007   9.032168   3.760548
    26  H    4.111425   6.066789   4.635592   6.722850   1.918234
    27  H    5.262387   7.376978   6.558817   8.877792   3.225537
    28  H    2.192815   2.180984   4.622335   5.606015   3.564055
    29  H    5.155712   5.648534   7.660147   9.032468   5.071562
    30  H    4.578633   5.218282   2.071896   2.127889   5.887668
    31  H    5.102207   4.617106   3.294611   0.993278   6.990085
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.443836   0.000000
    13  C    2.376019   1.542483   0.000000
    14  C    3.365195   2.528173   1.529651   0.000000
    15  C    2.540305   4.841938   4.794063   5.401733   0.000000
    16  C    2.565891   4.365065   3.851646   3.861564   2.243719
    17  C    3.678765   5.880832   5.666638   5.949717   1.444686
    18  C    4.990651   7.220417   7.088430   7.403275   2.503780
    19  C    4.454047   6.642979   6.823936   7.602251   2.276414
    20  H    2.242779   2.176930   2.896872   3.200099   3.620727
    21  H    1.133853   2.973837   3.032437   4.277263   2.719702
    22  H    3.405446   1.121021   2.226281   2.602920   5.638777
    23  H    3.163540   2.228553   1.125034   2.193803   5.606835
    24  H    3.220127   2.827568   2.190394   1.124883   4.858542
    25  H    4.222400   2.730342   2.178102   1.125931   6.353384
    26  H    3.229377   2.587572   3.987433   4.873400   4.646907
    27  H    3.851114   1.932263   2.643353   3.793109   6.316712
    28  H    2.867050   4.142391   3.387063   3.044837   3.285889
    29  H    4.858301   4.438721   3.206873   1.926975   6.500660
    30  H    5.196968   7.267167   7.563705   8.464422   3.290736
    31  H    6.210097   8.441977   8.515031   9.072769   3.724338
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.174644   0.000000
    18  C    3.608335   1.455736   0.000000
    19  C    4.453485   2.737512   2.452403   0.000000
    20  H    3.159320   4.402850   5.663204   5.447833   0.000000
    21  H    3.430513   4.062793   5.196891   4.158647   3.131961
    22  H    4.954128   6.558509   7.897796   7.462171   2.391519
    23  H    4.767373   6.533387   7.933833   7.537413   3.965647
    24  H    3.147382   5.234871   6.665520   7.088173   2.638671
    25  H    4.875648   6.935087   8.378254   8.509300   3.646159
    26  H    5.139694   5.815386   6.832632   5.736791   2.390965
    27  H    6.091114   7.505605   8.796325   7.864666   4.038389
    28  H    1.098407   3.244598   4.649743   5.530395   3.217420
    29  H    4.559713   6.723573   8.138458   8.764833   4.896104
    30  H    5.513698   3.849893   3.430021   1.113016   6.205212
    31  H    5.463057   3.316070   2.083473   2.069412   6.982853
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.041357   0.000000
    23  H    3.524282   2.864689   0.000000
    24  H    4.290439   2.837258   3.125009   0.000000
    25  H    5.082465   2.370760   2.596765   1.837800   0.000000
    26  H    3.353442   2.852144   4.683581   4.719212   5.062460
    27  H    3.890262   2.302140   2.416736   4.470044   3.695491
    28  H    3.867831   4.604492   4.282822   2.317367   4.061917
    29  H    5.758341   4.465179   3.465628   2.307554   2.314047
    30  H    4.715182   8.104432   8.209134   8.012246   9.333939
    31  H    6.085133   9.183870   9.288378   8.413122  10.018611
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.467173   0.000000
    28  H    5.401547   5.861352   0.000000
    29  H    6.774323   5.482420   3.505992   0.000000
    30  H    6.106525   8.309404   6.574136   9.715462   0.000000
    31  H    7.558740   9.812565   6.549935   9.995920   2.378148
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.821381    0.425886   -1.045987
      2          8           0       -1.178728   -2.440511    0.919307
      3          8           0       -3.514942   -2.080082   -0.232396
      4          8           0       -3.505308    2.664486   -0.499629
      5          8           0        4.829116    1.417318    0.497838
      6          7           0        0.339077    0.220527   -0.151758
      7          7           0        1.752971    1.943494    0.453436
      8          7           0        2.100694   -1.538351   -0.621925
      9          7           0        4.342507   -0.702772   -0.211639
     10          6           0       -1.600025   -1.110747    0.803836
     11          6           0       -0.879536   -0.493145   -0.447136
     12          6           0       -3.101552   -0.927015    0.473047
     13          6           0       -3.108882    0.328381   -0.423156
     14          6           0       -3.386136    1.584170    0.405069
     15          6           0        1.643220   -0.277762   -0.241077
     16          6           0        0.472679    1.569647    0.260111
     17          6           0        2.507686    0.810388    0.153568
     18          6           0        3.948517    0.604200    0.179234
     19          6           0        3.415404   -1.665234   -0.582173
     20          1           0       -1.378174   -0.520215    1.739342
     21          1           0       -0.679883   -1.307350   -1.210571
     22          1           0       -3.728092   -0.799241    1.393813
     23          1           0       -3.843310    0.244940   -1.271305
     24          1           0       -2.545654    1.766370    1.130158
     25          1           0       -4.349107    1.449668    0.972797
     26          1           0       -1.773328   -2.870478    1.547432
     27          1           0       -4.443125   -1.953136   -0.465515
     28          1           0       -0.408462    2.218317    0.356629
     29          1           0       -3.673846    3.452344    0.030395
     30          1           0        3.826141   -2.656063   -0.879421
     31          1           0        5.311799   -0.919514   -0.221543
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7509430      0.2214855      0.1816207
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       860.0301630452 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.197922840931     A.U. after   14 cycles
             Convg  =    0.4773D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.001287705   -0.003027506    0.000067656
      2        8          -0.001670200   -0.001013510   -0.000326459
      3        8           0.000747269   -0.000813111   -0.001842599
      4        8           0.000549037   -0.000634439    0.000505321
      5        8           0.001276655   -0.000596903    0.000313965
      6        7           0.001462551   -0.001756865   -0.000845334
      7        7           0.002165094   -0.000104899    0.000050392
      8        7           0.002409143    0.001362292   -0.000507799
      9        7           0.002891561   -0.001545331    0.000699856
     10        6           0.000777375    0.007695360    0.000412683
     11        6           0.002022192    0.002099325   -0.000146035
     12        6          -0.002372674   -0.000853230    0.001406656
     13        6          -0.000471739   -0.000581819   -0.000127633
     14        6           0.000916708   -0.000449640   -0.001177752
     15        6          -0.000362407   -0.000595266    0.000507091
     16        6           0.000226080    0.000750905   -0.000120803
     17        6           0.000660707   -0.001896651    0.000724702
     18        6          -0.001839002    0.002585271   -0.001171710
     19        6          -0.001788826   -0.000608742    0.000134160
     20        1          -0.001179795   -0.003633555    0.001024847
     21        1          -0.002039153    0.001745292   -0.001510985
     22        1          -0.000897313    0.001186040   -0.000142506
     23        1          -0.001004755    0.000535362   -0.000305134
     24        1           0.000955556    0.000107522    0.001040422
     25        1          -0.001360738    0.000244215    0.000254641
     26        1           0.001562797   -0.000668650    0.001253092
     27        1           0.000232833    0.000433559    0.000325931
     28        1          -0.000808408   -0.000804497    0.000081427
     29        1          -0.000215023    0.000486806   -0.000442739
     30        1          -0.000053730    0.000448138   -0.000112435
     31        1          -0.001504090   -0.000095474   -0.000022921
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007695360 RMS     0.001447434

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.005375044 RMS     0.000877636
 Search for a local minimum.
 Step number   4 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    3    4
 DE= -2.89D-03 DEPred=-2.64D-03 R= 1.10D+00
 SS=  1.41D+00  RLast= 5.31D-01 DXNew= 1.4270D+00 1.5944D+00
 Trust test= 1.10D+00 RLast= 5.31D-01 DXMaxT set to 1.43D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00235   0.00313   0.00479   0.00774   0.01242
     Eigenvalues ---    0.01332   0.01412   0.01472   0.01603   0.01680
     Eigenvalues ---    0.01684   0.01981   0.02105   0.02121   0.02204
     Eigenvalues ---    0.02274   0.02379   0.02493   0.03141   0.03792
     Eigenvalues ---    0.04445   0.04792   0.05095   0.05516   0.05546
     Eigenvalues ---    0.05655   0.05984   0.06154   0.06379   0.06873
     Eigenvalues ---    0.07604   0.08598   0.10048   0.11131   0.13186
     Eigenvalues ---    0.13563   0.15488   0.15989   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16081   0.16275   0.16739   0.18069
     Eigenvalues ---    0.20216   0.22167   0.22343   0.23876   0.24366
     Eigenvalues ---    0.24642   0.24992   0.25014   0.25303   0.27099
     Eigenvalues ---    0.29774   0.29859   0.30131   0.33484   0.33913
     Eigenvalues ---    0.34105   0.34146   0.34303   0.34346   0.34417
     Eigenvalues ---    0.35819   0.36897   0.37293   0.39453   0.40437
     Eigenvalues ---    0.41307   0.42487   0.43281   0.44131   0.44936
     Eigenvalues ---    0.45079   0.46954   0.50092   0.52084   0.52817
     Eigenvalues ---    0.52882   0.52901   0.53325   0.58642   0.63412
     Eigenvalues ---    0.84925   0.980941000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.28387659D-03 EMin= 2.34501231D-03
 Quartic linear search produced a step of  0.74596.
 Iteration  1 RMS(Cart)=  0.12632999 RMS(Int)=  0.00540399
 Iteration  2 RMS(Cart)=  0.00870550 RMS(Int)=  0.00091297
 Iteration  3 RMS(Cart)=  0.00003952 RMS(Int)=  0.00091253
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00091253
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.73215  -0.00267   0.00530  -0.01194  -0.00625   2.72590
    R2        2.70903  -0.00061  -0.00954  -0.00248  -0.01065   2.69838
    R3        2.64501   0.00154  -0.00325   0.00512   0.00187   2.64688
    R4        1.82529   0.00042  -0.00013   0.00097   0.00085   1.82613
    R5        2.67121  -0.00014  -0.00352  -0.00033  -0.00384   2.66737
    R6        1.82433   0.00036  -0.00055   0.00085   0.00030   1.82462
    R7        2.67232  -0.00004  -0.00452   0.00047  -0.00405   2.66827
    R8        1.82244   0.00060  -0.00098   0.00155   0.00057   1.82301
    R9        2.34366  -0.00138   0.00272  -0.00220   0.00052   2.34418
   R10        2.72645  -0.00538   0.01969  -0.02944  -0.00975   2.71670
   R11        2.64363  -0.00194   0.00031  -0.00483  -0.00452   2.63911
   R12        2.67756  -0.00112   0.00592  -0.00325   0.00267   2.68023
   R13        2.54678  -0.00192  -0.00434  -0.00311  -0.00744   2.53934
   R14        2.63442   0.00097   0.00085   0.00347   0.00432   2.63873
   R15        2.63440  -0.00151  -0.00070  -0.00309  -0.00379   2.63060
   R16        2.49712   0.00116   0.00317   0.00242   0.00560   2.50271
   R17        2.68327   0.00137   0.01090   0.00329   0.01419   2.69745
   R18        2.62063  -0.00057  -0.00131  -0.00171  -0.00302   2.61761
   R19        1.87702   0.00149  -0.00135   0.00426   0.00291   1.87993
   R20        2.96721  -0.00325   0.01042  -0.01502  -0.00576   2.96145
   R21        2.92619  -0.00251   0.00318  -0.00900  -0.00684   2.91934
   R22        2.13223  -0.00255  -0.00115  -0.00949  -0.01064   2.12159
   R23        2.14267  -0.00192   0.00453  -0.00757  -0.00304   2.13963
   R24        2.91487  -0.00095  -0.00507  -0.00210  -0.00659   2.90828
   R25        2.11842  -0.00023   0.00115  -0.00033   0.00082   2.11924
   R26        2.89062  -0.00015   0.00515  -0.00127   0.00387   2.89449
   R27        2.12601  -0.00093   0.00283  -0.00346  -0.00062   2.12538
   R28        2.12572  -0.00136  -0.00079  -0.00460  -0.00539   2.12034
   R29        2.12770  -0.00132   0.00154  -0.00474  -0.00319   2.12451
   R30        2.73006  -0.00126   0.00469  -0.00275   0.00193   2.73199
   R31        2.07569  -0.00113   0.00180  -0.00426  -0.00245   2.07324
   R32        2.75094  -0.00019  -0.00758   0.00071  -0.00687   2.74407
   R33        2.10329  -0.00041   0.00379  -0.00196   0.00183   2.10513
    A1        1.94108  -0.00074   0.00575  -0.00174  -0.00037   1.94071
    A2        1.86635  -0.00015   0.01343  -0.00378   0.00965   1.87600
    A3        1.86965  -0.00045   0.01015  -0.00573   0.00442   1.87407
    A4        1.86212  -0.00021   0.00576  -0.00300   0.00276   1.86488
    A5        2.21196  -0.00086  -0.00184  -0.00417  -0.00601   2.20595
    A6        2.22704  -0.00056   0.00179  -0.00249  -0.00071   2.22633
    A7        1.84399   0.00142  -0.00001   0.00665   0.00664   1.85062
    A8        1.83172  -0.00005   0.00616  -0.00004   0.00614   1.83786
    A9        1.98789  -0.00048   0.00381  -0.00286   0.00094   1.98883
   A10        2.12571   0.00055  -0.00588   0.00489  -0.00100   2.12472
   A11        2.06504  -0.00049  -0.00039  -0.00398  -0.00436   2.06068
   A12        2.09241  -0.00005   0.00626  -0.00090   0.00536   2.09777
   A13        1.87685  -0.00005  -0.01723  -0.00729  -0.02210   1.85475
   A14        2.00669  -0.00062  -0.00175  -0.01119  -0.01123   1.99546
   A15        1.94942  -0.00031   0.00607  -0.01086  -0.00582   1.94361
   A16        1.80090   0.00010   0.01072   0.01182   0.01663   1.81753
   A17        1.94387   0.00028   0.00571   0.00832   0.01492   1.95878
   A18        1.88145   0.00065  -0.00291   0.01137   0.00962   1.89106
   A19        1.89715   0.00067   0.00666   0.00275   0.01087   1.90802
   A20        1.85574   0.00108   0.00620   0.01679   0.01891   1.87465
   A21        1.86740  -0.00031  -0.01148   0.00667  -0.00390   1.86351
   A22        2.00316  -0.00203   0.00881  -0.01954  -0.00933   1.99383
   A23        1.92232  -0.00023   0.01467  -0.01543  -0.00158   1.92074
   A24        1.91217   0.00095  -0.02591   0.01160  -0.01397   1.89820
   A25        1.86858   0.00034  -0.00066   0.00433   0.00400   1.87259
   A26        1.95256   0.00031   0.01209   0.00520   0.01787   1.97042
   A27        1.91711  -0.00027   0.00338  -0.00601  -0.00325   1.91386
   A28        1.79804  -0.00011   0.01273   0.01175   0.02044   1.81848
   A29        1.96061  -0.00018  -0.00942  -0.00823  -0.01611   1.94450
   A30        1.96254  -0.00005  -0.01690  -0.00563  -0.02110   1.94144
   A31        1.87918  -0.00022   0.00741   0.00442   0.01042   1.88960
   A32        1.92004   0.00007   0.00465   0.00033   0.00529   1.92533
   A33        1.83776   0.00019  -0.00142   0.00041  -0.00037   1.83739
   A34        1.93311   0.00014  -0.00714   0.00097  -0.00556   1.92755
   A35        1.96141   0.00025  -0.00320   0.00133  -0.00174   1.95967
   A36        1.92917  -0.00042   0.00051  -0.00716  -0.00709   1.92208
   A37        1.87135  -0.00017   0.00745  -0.00261   0.00484   1.87619
   A38        1.93008   0.00000  -0.00106   0.00002  -0.00104   1.92905
   A39        1.91959  -0.00010  -0.00109  -0.00037  -0.00148   1.91811
   A40        1.92470   0.00006  -0.00186   0.00012  -0.00174   1.92295
   A41        1.90706   0.00041  -0.00089   0.00432   0.00342   1.91048
   A42        1.91066  -0.00018  -0.00238  -0.00142  -0.00380   1.90686
   A43        2.27240  -0.00046   0.00328  -0.00132   0.00198   2.27438
   A44        1.84637  -0.00073   0.00147  -0.00402  -0.00256   1.84381
   A45        2.16441   0.00119  -0.00475   0.00534   0.00058   2.16499
   A46        1.97730  -0.00061  -0.00296  -0.00367  -0.00665   1.97065
   A47        2.10855   0.00014  -0.00354   0.00093  -0.00266   2.10589
   A48        2.19648   0.00047   0.00607   0.00296   0.00897   2.20545
   A49        1.92519  -0.00003  -0.00469   0.00104  -0.00364   1.92155
   A50        2.27465  -0.00020   0.00208  -0.00089   0.00119   2.27585
   A51        2.08332   0.00022   0.00261  -0.00014   0.00246   2.08578
   A52        2.06823   0.00099  -0.01185   0.00528  -0.00657   2.06167
   A53        2.23247  -0.00002   0.00865  -0.00033   0.00832   2.24079
   A54        1.98248  -0.00098   0.00319  -0.00493  -0.00175   1.98073
   A55        2.22249  -0.00050   0.00099  -0.00226  -0.00127   2.22122
   A56        2.03153   0.00048  -0.01586   0.00429  -0.01157   2.01995
   A57        2.02917   0.00002   0.01487  -0.00203   0.01284   2.04201
    D1       -2.29837   0.00145   0.04128   0.06664   0.10802  -2.19035
    D2       -0.13307   0.00005   0.05924   0.05487   0.11499  -0.01808
    D3        1.90931   0.00153   0.02665   0.07974   0.10624   2.01555
    D4       -0.19773   0.00007  -0.01767  -0.00797  -0.02591  -0.22364
    D5        1.91045   0.00015  -0.01912  -0.00388  -0.02306   1.88739
    D6       -2.29375  -0.00020  -0.01692  -0.01194  -0.02894  -2.32269
    D7       -2.91032   0.00133   0.04647   0.08337   0.13205  -2.77827
    D8       -0.91592   0.00107   0.04740   0.08699   0.13221  -0.78371
    D9        1.23510   0.00121   0.04708   0.08473   0.13177   1.36687
   D10       -3.10839   0.00011  -0.00157   0.00820   0.00836  -3.10003
   D11       -1.15086   0.00032   0.01890   0.02712   0.04431  -1.10656
   D12        1.04144   0.00027   0.00829   0.01907   0.02735   1.06878
   D13       -3.13502   0.00031   0.00855   0.01492   0.02346  -3.11156
   D14       -1.03602   0.00027   0.01026   0.01347   0.02373  -1.01230
   D15        1.07637  -0.00003   0.00587   0.01146   0.01734   1.09371
   D16       -2.51637   0.00032   0.03659   0.01844   0.05353  -2.46285
   D17        1.69189  -0.00023   0.01867   0.00761   0.02762   1.71951
   D18       -0.47568   0.00021   0.03478   0.01935   0.05427  -0.42141
   D19        0.60084   0.00031   0.03270   0.01739   0.04860   0.64944
   D20       -1.47408  -0.00024   0.01477   0.00656   0.02269  -1.45139
   D21        2.64154   0.00020   0.03088   0.01830   0.04935   2.69088
   D22        0.00063  -0.00003   0.00054  -0.00185  -0.00128  -0.00065
   D23        3.14035   0.00001  -0.00169   0.00070  -0.00096   3.13939
   D24       -3.12090   0.00000   0.00373  -0.00091   0.00283  -3.11807
   D25        0.01881   0.00004   0.00149   0.00164   0.00315   0.02196
   D26       -3.13793  -0.00002   0.00169  -0.00155   0.00016  -3.13777
   D27       -0.03821   0.00005  -0.01142   0.00393  -0.00741  -0.04562
   D28       -0.01662  -0.00005  -0.00157  -0.00252  -0.00410  -0.02072
   D29        3.08310   0.00002  -0.01468   0.00296  -0.01167   3.07143
   D30        0.00651   0.00003   0.00093   0.00220   0.00312   0.00963
   D31       -3.09072  -0.00003   0.01499  -0.00353   0.01157  -3.07914
   D32        0.00605  -0.00002   0.00003  -0.00110  -0.00106   0.00499
   D33        3.14140   0.00001   0.00018   0.00064   0.00083  -3.14095
   D34       -3.13456  -0.00003   0.00005  -0.00149  -0.00144  -3.13600
   D35        0.00921  -0.00008   0.00265  -0.00444  -0.00181   0.00740
   D36        0.00103   0.00007   0.00024   0.00343   0.00367   0.00470
   D37       -3.14059   0.00007   0.00086   0.00323   0.00409  -3.13651
   D38       -3.14068   0.00000  -0.00150   0.00079  -0.00070  -3.14137
   D39        0.00451  -0.00008   0.00189  -0.00563  -0.00374   0.00078
   D40       -0.00615   0.00002  -0.00360   0.00224  -0.00134  -0.00749
   D41        3.13904  -0.00006  -0.00020  -0.00418  -0.00438   3.13466
   D42       -0.00816   0.00001  -0.00262   0.00178  -0.00083  -0.00899
   D43        3.13346   0.00001  -0.00322   0.00198  -0.00125   3.13221
   D44        3.14060   0.00000  -0.00047   0.00032  -0.00013   3.14047
   D45       -0.00096   0.00000  -0.00108   0.00052  -0.00055  -0.00152
   D46        2.53049  -0.00065  -0.08204  -0.08824  -0.17085   2.35963
   D47       -1.65472  -0.00028  -0.06431  -0.08482  -0.14949  -1.80421
   D48        0.51821  -0.00133  -0.05883  -0.11066  -0.16928   0.34893
   D49        0.40250   0.00004  -0.07753  -0.07804  -0.15597   0.24653
   D50        2.50047   0.00041  -0.05980  -0.07463  -0.13460   2.36587
   D51       -1.60978  -0.00064  -0.05432  -0.10047  -0.15440  -1.76417
   D52       -1.61150  -0.00090  -0.08237  -0.10139  -0.18363  -1.79513
   D53        0.48648  -0.00053  -0.06464  -0.09798  -0.16227   0.32421
   D54        2.65941  -0.00158  -0.05916  -0.12382  -0.18206   2.47735
   D55       -0.47749   0.00096   0.09839   0.09274   0.19132  -0.28618
   D56       -2.53867   0.00052   0.07922   0.07949   0.15921  -2.37946
   D57        1.62843   0.00074   0.09644   0.08323   0.18034   1.80878
   D58        1.56061   0.00065   0.08356   0.08592   0.16956   1.73017
   D59       -0.50056   0.00021   0.06438   0.07267   0.13744  -0.36312
   D60       -2.61665   0.00043   0.08160   0.07640   0.15858  -2.45807
   D61       -2.66433   0.00130   0.09397   0.10609   0.19946  -2.46487
   D62        1.55768   0.00086   0.07479   0.09284   0.16735   1.72503
   D63       -0.55841   0.00108   0.09201   0.09658   0.18849  -0.36992
   D64       -1.55749  -0.00067  -0.04183  -0.05659  -0.09856  -1.65605
   D65        2.62574  -0.00070  -0.04798  -0.06033  -0.10825   2.51749
   D66        0.45845  -0.00044  -0.04078  -0.05267  -0.09361   0.36484
   D67        0.44382  -0.00019  -0.03077  -0.04283  -0.07391   0.36991
   D68       -1.65613  -0.00023  -0.03692  -0.04657  -0.08360  -1.73973
   D69        2.45976   0.00003  -0.02972  -0.03892  -0.06896   2.39080
   D70        2.55860  -0.00050  -0.04287  -0.04832  -0.09167   2.46692
   D71        0.45864  -0.00053  -0.04902  -0.05206  -0.10136   0.35728
   D72       -1.70865  -0.00028  -0.04182  -0.04441  -0.08672  -1.79537
   D73        1.16350   0.00030   0.03098   0.03483   0.06644   1.22994
   D74       -0.93893   0.00037   0.02879   0.03633   0.06575  -0.87318
   D75       -3.03981   0.00030   0.03345   0.03528   0.06937  -2.97044
   D76       -3.04426   0.00015   0.03869   0.04112   0.07922  -2.96504
   D77        1.13650   0.00023   0.03649   0.04262   0.07853   1.21503
   D78       -0.96438   0.00016   0.04116   0.04157   0.08215  -0.88223
   D79       -0.85867   0.00027   0.02966   0.03833   0.06794  -0.79073
   D80       -2.96110   0.00035   0.02747   0.03983   0.06725  -2.89385
   D81        1.22121   0.00028   0.03213   0.03878   0.07086   1.29207
   D82       -0.01608   0.00000  -0.00099  -0.00033  -0.00134  -0.01742
   D83        3.13097  -0.00003  -0.00112  -0.00185  -0.00299   3.12798
   D84        3.12378   0.00003  -0.00305   0.00200  -0.00104   3.12274
   D85       -0.01236   0.00001  -0.00318   0.00048  -0.00269  -0.01505
   D86        0.01549  -0.00006   0.00439  -0.00461  -0.00021   0.01529
   D87       -3.13010   0.00003   0.00062   0.00256   0.00317  -3.12693
   D88       -3.13281  -0.00003   0.00452  -0.00273   0.00181  -3.13100
   D89        0.00478   0.00006   0.00075   0.00444   0.00519   0.00996
         Item               Value     Threshold  Converged?
 Maximum Force            0.005375     0.000450     NO 
 RMS     Force            0.000878     0.000300     NO 
 Maximum Displacement     0.526789     0.001800     NO 
 RMS     Displacement     0.125816     0.001200     NO 
 Predicted change in Energy=-2.510558D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.000016    0.286899    1.065234
      2          8           0        1.437190   -2.579128   -0.809652
      3          8           0        3.845011   -2.073887   -0.067139
      4          8           0        3.697907    2.593742    0.608402
      5          8           0       -4.596042    1.469152   -0.563962
      6          7           0       -0.143162    0.158983    0.111196
      7          7           0       -1.498329    1.907114   -0.528115
      8          7           0       -1.950278   -1.536623    0.623936
      9          7           0       -4.169241   -0.647800    0.199006
     10          6           0        1.756083   -1.215330   -0.825052
     11          6           0        1.047253   -0.584601    0.422206
     12          6           0        3.253901   -0.909334   -0.602641
     13          6           0        3.255265    0.271158    0.384748
     14          6           0        3.472720    1.591578   -0.360444
     15          6           0       -1.457879   -0.300564    0.214648
     16          6           0       -0.232000    1.504857   -0.327384
     17          6           0       -2.291087    0.804334   -0.203728
     18          6           0       -3.734013    0.643077   -0.227340
     19          6           0       -3.271183   -1.626742    0.591287
     20          1           0        1.435300   -0.731189   -1.785861
     21          1           0        0.808210   -1.408906    1.160689
     22          1           0        3.762955   -0.635647   -1.563691
     23          1           0        4.028653    0.150657    1.192404
     24          1           0        2.570850    1.839203   -0.980340
     25          1           0        4.369985    1.499595   -1.031540
     26          1           0        2.100183   -3.038387   -1.341957
     27          1           0        4.772881   -1.872002    0.107752
     28          1           0        0.669875    2.121681   -0.426365
     29          1           0        3.806247    3.424966    0.130944
     30          1           0       -3.697651   -2.602624    0.918005
     31          1           0       -5.147020   -0.830432    0.215056
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.470746   0.000000
     3  O    3.203059   2.569863   0.000000
     4  O    2.900527   5.820679   4.718555   0.000000
     5  O    6.896374   7.269719   9.167952   8.451552   0.000000
     6  N    2.349418   3.292829   4.574171   4.574832   4.690471
     7  N    4.171603   5.368696   6.679233   5.363208   3.128725
     8  N    4.373190   3.823209   5.861025   6.997296   4.176824
     9  N    6.299503   6.014938   8.144495   8.518640   2.290364
    10  C    2.426804   1.400669   2.382262   4.509380   6.901021
    11  C    1.442482   2.376481   3.207005   4.142766   6.085820
    12  C    2.405205   2.476187   1.411509   3.733003   8.202457
    13  C    1.427922   3.585543   2.459927   2.374942   7.998641
    14  C    2.429733   4.662613   3.695979   1.411986   8.072257
    15  C    3.609106   3.823934   5.598636   5.925722   3.685946
    16  C    2.899086   4.438210   5.431129   4.183963   4.370595
    17  C    4.504616   5.070997   6.778976   6.303142   2.425813
    18  C    5.888692   6.120705   8.052898   7.728971   1.240487
    19  C    5.627805   5.003843   7.160565   8.147454   3.560114
    20  H    3.079634   2.089944   3.250162   4.680497   6.535412
    21  H    2.074914   2.376401   3.342443   4.967551   6.361099
    22  H    3.297013   3.123279   2.077242   3.892451   8.677699
    23  H    2.037181   4.263290   2.562962   2.533597   8.899923
    24  H    2.630564   4.564643   4.215411   2.088945   7.188508
    25  H    3.388782   5.028568   3.738374   2.082849   8.978262
    26  H    4.106352   0.966348   2.366399   6.170697   8.109415
    27  H    3.642308   3.531075   0.965549   4.620508   9.969515
    28  H    2.713036   4.778419   5.273834   3.234589   5.307976
    29  H    3.739363   6.522752   5.502556   0.964695   8.654858
    30  H    6.390182   5.417743   7.625079   9.043913   4.425233
    31  H    7.283635   6.889106   9.081984   9.492756   2.489685
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.302424   0.000000
     8  N    2.530543   3.659345   0.000000
     9  N    4.107057   3.766970   2.427833   0.000000
    10  C    2.524366   4.519848   3.992480   6.039888   0.000000
    11  C    1.437613   3.686698   3.151544   5.221649   1.567134
    12  C    3.631928   5.524638   5.383443   7.470882   1.544850
    13  C    3.411264   5.109435   5.515701   7.483467   2.433271
    14  C    3.917828   4.983874   6.337472   7.982942   3.322866
    15  C    1.396555   2.329630   1.392055   2.733551   3.499617
    16  C    1.418317   1.343760   3.620510   4.518062   3.405813
    17  C    2.264782   1.396358   2.506245   2.407976   4.565596
    18  C    3.639115   2.585833   2.942359   1.427431   5.826842
    19  C    3.633705   4.109040   1.324379   1.385178   5.239148
    20  H    2.623503   4.141104   4.232963   5.946219   1.122697
    21  H    2.113012   4.378146   2.813124   5.126318   2.208869
    22  H    4.323706   5.934573   6.183728   8.125699   2.215662
    23  H    4.309655   6.049203   6.238404   8.296375   3.331761
    24  H    3.373492   4.094794   5.866046   7.280444   3.165143
    25  H    4.844748   5.903949   7.204508   8.890665   3.774379
    26  H    4.167424   6.170058   4.746184   6.884414   1.925911
    27  H    5.319059   7.349430   6.751280   9.025992   3.225277
    28  H    2.191389   2.181170   4.620771   5.610540   3.531917
    29  H    5.124926   5.556686   7.615641   8.955471   5.162311
    30  H    4.572942   5.221687   2.067885   2.135577   5.891183
    31  H    5.101795   4.621623   3.299250   0.994818   6.991623
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.454600   0.000000
    13  C    2.368342   1.538994   0.000000
    14  C    3.351296   2.522122   1.531700   0.000000
    15  C    2.529712   4.820730   4.750739   5.312413   0.000000
    16  C    2.562071   4.249187   3.766983   3.705883   2.248582
    17  C    3.669530   5.817447   5.602910   5.819432   1.445709
    18  C    4.978916   7.168108   7.025879   7.270101   2.503317
    19  C    4.445620   6.672096   6.799942   7.532835   2.277867
    20  H    2.246692   2.176937   3.004749   3.402667   3.543720
    21  H    1.132244   3.056192   3.068025   4.291429   2.694174
    22  H    3.364734   1.121453   2.208271   2.548053   5.525566
    23  H    3.165843   2.223963   1.124704   2.190126   5.591211
    24  H    3.187994   2.857213   2.188755   1.122033   4.715639
    25  H    4.183037   2.689337   2.181176   1.124240   6.225556
    26  H    3.200312   2.531900   3.907533   4.927860   4.751684
    27  H    3.954312   1.933569   2.640648   3.729077   6.426757
    28  H    2.861197   3.986893   3.281246   2.853295   3.287173
    29  H    4.875809   4.430507   3.211619   1.927178   6.449620
    30  H    5.179994   7.314620   7.542283   8.404759   3.287973
    31  H    6.202608   8.440991   8.475888   8.972025   3.726999
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.178500   0.000000
    18  C    3.607875   1.452100   0.000000
    19  C    4.459540   2.739118   2.456917   0.000000
    20  H    3.147530   4.329773   5.571300   5.348254   0.000000
    21  H    3.433134   4.045455   5.173881   4.124696   3.087831
    22  H    4.697859   6.369809   7.721754   7.423294   2.340185
    23  H    4.721947   6.505044   7.906778   7.537115   4.046381
    24  H    2.897259   5.031154   6.461348   6.972240   2.923226
    25  H    4.655548   6.748225   8.188720   8.413976   3.762681
    26  H    5.206679   5.945194   6.988089   5.880625   2.441779
    27  H    6.053210   7.560386   8.877226   8.062315   4.003333
    28  H    1.097110   3.248426   4.649743   5.533375   3.251610
    29  H    4.494922   6.645089   8.045048   8.707565   5.154528
    30  H    5.516623   3.852800   3.442051   1.113986   6.095928
    31  H    5.468567   3.317256   2.088907   2.072299   6.880439
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.092761   0.000000
    23  H    3.578338   2.878356   0.000000
    24  H    4.270961   2.808255   3.114032   0.000000
    25  H    5.094260   2.282746   2.623370   1.831623   0.000000
    26  H    3.253866   2.930381   4.506882   4.913571   5.083467
    27  H    4.128165   2.311330   2.412778   4.450385   3.581617
    28  H    3.873360   4.296919   4.217433   2.000096   3.800531
    29  H    5.780564   4.400255   3.449240   2.296912   2.318669
    30  H    4.667616   8.104841   8.206804   7.913762   9.258276
    31  H    6.057525   9.087878   9.279586   8.253570   9.877064
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.256596   0.000000
    28  H    5.432347   5.750604   0.000000
    29  H    6.845073   5.384495   3.441798   0.000000
    30  H    6.237964   8.540505   6.572798   9.657111   0.000000
    31  H    7.734423   9.975009   6.554591   9.913449   2.394884
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.798540    0.363486   -1.095575
      2          8           0       -1.288422   -2.538775    0.738202
      3          8           0       -3.685517   -1.982669   -0.002662
      4          8           0       -3.459119    2.691296   -0.608919
      5          8           0        4.811832    1.411719    0.567003
      6          7           0        0.339645    0.185905   -0.138291
      7          7           0        1.721925    1.901650    0.530046
      8          7           0        2.119731   -1.531815   -0.671568
      9          7           0        4.351995   -0.686387   -0.228150
     10          6           0       -1.584667   -1.170234    0.772937
     11          6           0       -0.862111   -0.533112   -0.463145
     12          6           0       -3.076595   -0.836117    0.551403
     13          6           0       -3.055703    0.358630   -0.418466
     14          6           0       -3.253208    1.671382    0.345587
     15          6           0        1.646824   -0.293886   -0.245296
     16          6           0        0.449637    1.523518    0.320309
     17          6           0        2.497134    0.790721    0.191367
     18          6           0        3.937114    0.605145    0.216126
     19          6           0        3.438866   -1.644373   -0.637022
     20          1           0       -1.258476   -0.705681    1.741564
     21          1           0       -0.634802   -1.350329   -1.213120
     22          1           0       -3.583618   -0.568161    1.515138
     23          1           0       -3.828811    0.262907   -1.229701
     24          1           0       -2.349022    1.894820    0.971271
     25          1           0       -4.153678    1.584483    1.013059
     26          1           0       -1.960379   -2.994718    1.262052
     27          1           0       -4.609433   -1.762822   -0.176824
     28          1           0       -0.442136    2.153742    0.426173
     29          1           0       -3.554926    3.517095   -0.119518
     30          1           0        3.849949   -2.622305   -0.977056
     31          1           0        5.326646   -0.885008   -0.244501
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7469580      0.2216819      0.1817756
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       860.4060853366 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.200657589337     A.U. after   14 cycles
             Convg  =    0.8150D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.003361418   -0.003036812   -0.000084840
      2        8          -0.002513799   -0.004303792   -0.001956190
      3        8           0.000733288   -0.001867118   -0.000019929
      4        8           0.001055282    0.000227271    0.002684906
      5        8           0.002773312   -0.001476587    0.000586511
      6        7           0.000801177    0.001169522   -0.000373312
      7        7          -0.002657362    0.002058644   -0.000702437
      8        7          -0.000686850    0.000011476   -0.000193149
      9        7           0.003611838    0.002313774   -0.000590913
     10        6           0.002855607    0.005731535    0.001680802
     11        6           0.003746022   -0.000174639    0.001419295
     12        6          -0.000712634    0.001087341   -0.001285546
     13        6           0.003718000    0.001617608   -0.000092259
     14        6           0.000498159   -0.001057438   -0.001409398
     15        6          -0.002842766    0.001882099   -0.000516966
     16        6          -0.000275150   -0.002956914    0.001452372
     17        6           0.003688269   -0.000850561    0.000130378
     18        6          -0.006185389   -0.001687938    0.000494866
     19        6           0.001255539   -0.000303375    0.000150305
     20        1          -0.001886150   -0.002171369   -0.000991485
     21        1          -0.002260236    0.001163271    0.001119775
     22        1           0.000264280    0.000146622   -0.001308594
     23        1          -0.000398318    0.000270143    0.000489614
     24        1           0.000293061    0.000149462   -0.000799431
     25        1          -0.000034147    0.000010021   -0.000100735
     26        1           0.001552486   -0.000198675    0.001169125
     27        1          -0.000103460    0.000668852    0.000183059
     28        1          -0.001639081    0.000128766   -0.000146711
     29        1          -0.000345276    0.000229953   -0.000457939
     30        1          -0.000904334    0.001355550   -0.000581366
     31        1          -0.000039953   -0.000136694    0.000050189
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006185389 RMS     0.001792172

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.004594153 RMS     0.001058108
 Search for a local minimum.
 Step number   5 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5
 DE= -2.73D-03 DEPred=-2.51D-03 R= 1.09D+00
 SS=  1.41D+00  RLast= 8.62D-01 DXNew= 2.4000D+00 2.5868D+00
 Trust test= 1.09D+00 RLast= 8.62D-01 DXMaxT set to 2.40D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00167   0.00268   0.00476   0.00850   0.01246
     Eigenvalues ---    0.01319   0.01372   0.01472   0.01603   0.01681
     Eigenvalues ---    0.01684   0.01981   0.02104   0.02117   0.02204
     Eigenvalues ---    0.02278   0.02381   0.02493   0.03173   0.03824
     Eigenvalues ---    0.04524   0.04862   0.05058   0.05487   0.05583
     Eigenvalues ---    0.05771   0.05971   0.06250   0.06470   0.06535
     Eigenvalues ---    0.07522   0.08529   0.10361   0.11161   0.13361
     Eigenvalues ---    0.13592   0.15591   0.15995   0.16000   0.16001
     Eigenvalues ---    0.16007   0.16195   0.16410   0.16865   0.18257
     Eigenvalues ---    0.20604   0.22265   0.22335   0.24266   0.24386
     Eigenvalues ---    0.24719   0.25012   0.25185   0.26004   0.27256
     Eigenvalues ---    0.29948   0.30125   0.30320   0.33490   0.33916
     Eigenvalues ---    0.34102   0.34131   0.34303   0.34323   0.34599
     Eigenvalues ---    0.35836   0.36975   0.38240   0.39854   0.40622
     Eigenvalues ---    0.41540   0.42982   0.43609   0.44557   0.44991
     Eigenvalues ---    0.46847   0.47676   0.50153   0.52434   0.52834
     Eigenvalues ---    0.52882   0.52888   0.54097   0.58562   0.64083
     Eigenvalues ---    0.85136   0.978001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.19228100D-03 EMin= 1.66639683D-03
 Quartic linear search produced a step of  0.38136.
 Iteration  1 RMS(Cart)=  0.09786307 RMS(Int)=  0.00367786
 Iteration  2 RMS(Cart)=  0.00686265 RMS(Int)=  0.00071205
 Iteration  3 RMS(Cart)=  0.00003121 RMS(Int)=  0.00071176
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00071176
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.72590  -0.00126  -0.00239  -0.00507  -0.00675   2.71914
    R2        2.69838   0.00344  -0.00406   0.00912   0.00612   2.70450
    R3        2.64688   0.00459   0.00071   0.01236   0.01307   2.65995
    R4        1.82613   0.00052   0.00032   0.00139   0.00171   1.82784
    R5        2.66737   0.00131  -0.00147   0.00288   0.00141   2.66878
    R6        1.82462   0.00007   0.00011   0.00032   0.00043   1.82505
    R7        2.66827   0.00197  -0.00154   0.00408   0.00253   2.67080
    R8        1.82301   0.00039   0.00022   0.00101   0.00123   1.82424
    R9        2.34418  -0.00307   0.00020  -0.00342  -0.00322   2.34096
   R10        2.71670   0.00340  -0.00372   0.01396   0.01024   2.72693
   R11        2.63911   0.00089  -0.00173   0.00151  -0.00021   2.63889
   R12        2.68023  -0.00037   0.00102   0.00025   0.00128   2.68151
   R13        2.53934   0.00156  -0.00284   0.00103  -0.00181   2.53753
   R14        2.63873  -0.00140   0.00165  -0.00204  -0.00040   2.63833
   R15        2.63060  -0.00025  -0.00145  -0.00114  -0.00258   2.62802
   R16        2.50271  -0.00140   0.00213  -0.00085   0.00129   2.50400
   R17        2.69745  -0.00405   0.00541  -0.00620  -0.00079   2.69666
   R18        2.61761  -0.00161  -0.00115  -0.00431  -0.00546   2.61214
   R19        1.87993   0.00007   0.00111   0.00111   0.00222   1.88215
   R20        2.96145   0.00217  -0.00220   0.00439   0.00159   2.96304
   R21        2.91934   0.00112  -0.00261   0.00273  -0.00091   2.91843
   R22        2.12159   0.00045  -0.00406  -0.00121  -0.00527   2.11632
   R23        2.13963   0.00036  -0.00116   0.00038  -0.00078   2.13885
   R24        2.90828   0.00082  -0.00251   0.00356   0.00106   2.90934
   R25        2.11924   0.00128   0.00031   0.00401   0.00432   2.12356
   R26        2.89449  -0.00013   0.00148   0.00085   0.00232   2.89682
   R27        2.12538   0.00005  -0.00024  -0.00015  -0.00038   2.12500
   R28        2.12034   0.00024  -0.00205  -0.00084  -0.00289   2.11744
   R29        2.12451   0.00003  -0.00122  -0.00088  -0.00210   2.12241
   R30        2.73199  -0.00143   0.00074  -0.00277  -0.00204   2.72996
   R31        2.07324  -0.00126  -0.00094  -0.00445  -0.00539   2.06785
   R32        2.74407   0.00088  -0.00262   0.00138  -0.00124   2.74283
   R33        2.10513  -0.00101   0.00070  -0.00280  -0.00210   2.10303
    A1        1.94071   0.00178  -0.00014   0.01026   0.00725   1.94796
    A2        1.87600  -0.00058   0.00368  -0.00080   0.00288   1.87887
    A3        1.87407  -0.00105   0.00169  -0.00539  -0.00371   1.87037
    A4        1.86488  -0.00061   0.00105  -0.00305  -0.00199   1.86289
    A5        2.20595  -0.00116  -0.00229  -0.00674  -0.00905   2.19690
    A6        2.22633   0.00336  -0.00027   0.01436   0.01407   2.24039
    A7        1.85062  -0.00220   0.00253  -0.00780  -0.00528   1.84535
    A8        1.83786  -0.00169   0.00234  -0.00580  -0.00346   1.83440
    A9        1.98883  -0.00069   0.00036  -0.00231  -0.00195   1.98688
   A10        2.12472   0.00120  -0.00038   0.00436   0.00398   2.12870
   A11        2.06068  -0.00047  -0.00166  -0.00238  -0.00404   2.05664
   A12        2.09777  -0.00073   0.00204  -0.00198   0.00007   2.09783
   A13        1.85475   0.00022  -0.00843  -0.00033  -0.00685   1.84790
   A14        1.99546  -0.00079  -0.00428  -0.00884  -0.01188   1.98358
   A15        1.94361  -0.00082  -0.00222  -0.01961  -0.02255   1.92106
   A16        1.81753   0.00063   0.00634   0.01052   0.01227   1.82980
   A17        1.95878   0.00014   0.00569   0.00653   0.01264   1.97142
   A18        1.89106   0.00071   0.00367   0.01368   0.01814   1.90920
   A19        1.90802   0.00156   0.00415   0.01755   0.02265   1.93067
   A20        1.87465  -0.00106   0.00721   0.00028   0.00473   1.87938
   A21        1.86351  -0.00042  -0.00149  -0.00783  -0.00853   1.85497
   A22        1.99383   0.00065  -0.00356   0.00638   0.00352   1.99735
   A23        1.92074  -0.00214  -0.00060  -0.02582  -0.02691   1.89383
   A24        1.89820   0.00138  -0.00533   0.00911   0.00409   1.90229
   A25        1.87259  -0.00061   0.00153  -0.00521  -0.00268   1.86990
   A26        1.97042  -0.00025   0.00681  -0.00465   0.00289   1.97331
   A27        1.91386  -0.00006  -0.00124  -0.00573  -0.00772   1.90614
   A28        1.81848   0.00038   0.00779   0.01180   0.01585   1.83433
   A29        1.94450   0.00040  -0.00614   0.00081  -0.00423   1.94028
   A30        1.94144   0.00015  -0.00805   0.00351  -0.00327   1.93817
   A31        1.88960  -0.00149   0.00397   0.00080   0.00309   1.89268
   A32        1.92533   0.00113   0.00202   0.01302   0.01559   1.94092
   A33        1.83739   0.00023  -0.00014  -0.00548  -0.00511   1.83228
   A34        1.92755   0.00076  -0.00212   0.00444   0.00289   1.93045
   A35        1.95967   0.00058  -0.00066   0.00092   0.00044   1.96011
   A36        1.92208  -0.00122  -0.00270  -0.01346  -0.01652   1.90557
   A37        1.87619  -0.00203   0.00185  -0.00830  -0.00645   1.86974
   A38        1.92905   0.00080  -0.00040   0.00642   0.00603   1.93508
   A39        1.91811   0.00046  -0.00056  -0.00162  -0.00219   1.91592
   A40        1.92295   0.00092  -0.00066   0.00722   0.00656   1.92951
   A41        1.91048   0.00040   0.00130   0.00065   0.00194   1.91242
   A42        1.90686  -0.00056  -0.00145  -0.00438  -0.00583   1.90102
   A43        2.27438  -0.00106   0.00075  -0.00442  -0.00367   2.27071
   A44        1.84381   0.00104  -0.00098   0.00353   0.00255   1.84636
   A45        2.16499   0.00002   0.00022   0.00089   0.00111   2.16610
   A46        1.97065   0.00181  -0.00254   0.00756   0.00502   1.97567
   A47        2.10589   0.00020  -0.00102   0.00244   0.00142   2.10730
   A48        2.20545  -0.00200   0.00342  -0.01015  -0.00674   2.19871
   A49        1.92155   0.00103  -0.00139   0.00238   0.00098   1.92253
   A50        2.27585  -0.00084   0.00045  -0.00315  -0.00270   2.27315
   A51        2.08578  -0.00019   0.00094   0.00076   0.00170   2.08749
   A52        2.06167   0.00134  -0.00251   0.00477   0.00226   2.06393
   A53        2.24079  -0.00074   0.00317  -0.00123   0.00195   2.24274
   A54        1.98073  -0.00061  -0.00067  -0.00354  -0.00421   1.97652
   A55        2.22122   0.00027  -0.00048  -0.00012  -0.00060   2.22062
   A56        2.01995   0.00134  -0.00441   0.00728   0.00286   2.02282
   A57        2.04201  -0.00161   0.00490  -0.00716  -0.00226   2.03975
    D1       -2.19035  -0.00092   0.04119  -0.00602   0.03507  -2.15528
    D2       -0.01808   0.00017   0.04385   0.01291   0.05714   0.03906
    D3        2.01555   0.00103   0.04052   0.01967   0.05991   2.07546
    D4       -0.22364   0.00029  -0.00988   0.03680   0.02669  -0.19695
    D5        1.88739   0.00097  -0.00879   0.05065   0.04193   1.92932
    D6       -2.32269   0.00024  -0.01104   0.03828   0.02738  -2.29531
    D7       -2.77827   0.00086   0.05036   0.08688   0.13899  -2.63928
    D8       -0.78371   0.00134   0.05042   0.09483   0.14344  -0.64026
    D9        1.36687   0.00104   0.05025   0.09074   0.14105   1.50792
   D10       -3.10003   0.00027   0.00319   0.01554   0.02035  -3.07968
   D11       -1.10656   0.00023   0.01690   0.02418   0.03947  -1.06709
   D12        1.06878   0.00019   0.01043   0.02104   0.03145   1.10024
   D13       -3.11156  -0.00006   0.00895   0.01282   0.02177  -3.08979
   D14       -1.01230   0.00027   0.00905   0.02022   0.02927  -0.98303
   D15        1.09371   0.00040   0.00661   0.01783   0.02444   1.11815
   D16       -2.46285   0.00012   0.02041  -0.05435  -0.03479  -2.49764
   D17        1.71951  -0.00008   0.01053  -0.07175  -0.06034   1.65918
   D18       -0.42141  -0.00071   0.02070  -0.06847  -0.04777  -0.46918
   D19        0.64944   0.00000   0.01853  -0.06365  -0.04599   0.60345
   D20       -1.45139  -0.00020   0.00865  -0.08106  -0.07154  -1.52292
   D21        2.69088  -0.00083   0.01882  -0.07778  -0.05898   2.63191
   D22       -0.00065  -0.00011  -0.00049  -0.00828  -0.00869  -0.00934
   D23        3.13939   0.00002  -0.00037  -0.00261  -0.00289   3.13649
   D24       -3.11807  -0.00008   0.00108  -0.00093   0.00013  -3.11794
   D25        0.02196   0.00004   0.00120   0.00474   0.00593   0.02789
   D26       -3.13777   0.00007   0.00006   0.00387   0.00400  -3.13377
   D27       -0.04562   0.00003  -0.00283   0.00064  -0.00214  -0.04776
   D28       -0.02072  -0.00004  -0.00156  -0.00399  -0.00555  -0.02627
   D29        3.07143  -0.00008  -0.00445  -0.00722  -0.01169   3.05974
   D30        0.00963   0.00002   0.00119   0.00133   0.00253   0.01216
   D31       -3.07914  -0.00002   0.00441   0.00431   0.00875  -3.07040
   D32        0.00499   0.00003  -0.00040   0.00190   0.00149   0.00648
   D33       -3.14095  -0.00003   0.00032  -0.00148  -0.00116   3.14108
   D34       -3.13600   0.00010  -0.00055   0.00439   0.00383  -3.13217
   D35        0.00740  -0.00005  -0.00069  -0.00220  -0.00291   0.00449
   D36        0.00470  -0.00001   0.00140  -0.00009   0.00131   0.00601
   D37       -3.13651  -0.00003   0.00156  -0.00091   0.00065  -3.13586
   D38       -3.14137  -0.00005  -0.00027  -0.00294  -0.00322   3.13859
   D39        0.00078   0.00002  -0.00142   0.00087  -0.00055   0.00022
   D40       -0.00749  -0.00003  -0.00051  -0.00215  -0.00267  -0.01016
   D41        3.13466   0.00004  -0.00167   0.00166  -0.00001   3.13465
   D42       -0.00899   0.00003  -0.00032   0.00070   0.00039  -0.00860
   D43        3.13221   0.00005  -0.00048   0.00153   0.00106   3.13327
   D44        3.14047   0.00000  -0.00005  -0.00010  -0.00015   3.14032
   D45       -0.00152   0.00002  -0.00021   0.00073   0.00052  -0.00100
   D46        2.35963  -0.00090  -0.06516  -0.06065  -0.12612   2.23351
   D47       -1.80421   0.00073  -0.05701  -0.03403  -0.09127  -1.89548
   D48        0.34893  -0.00055  -0.06456  -0.05624  -0.12068   0.22825
   D49        0.24653  -0.00041  -0.05948  -0.05557  -0.11531   0.13122
   D50        2.36587   0.00122  -0.05133  -0.02895  -0.08046   2.28542
   D51       -1.76417  -0.00006  -0.05888  -0.05115  -0.10986  -1.87404
   D52       -1.79513  -0.00168  -0.07003  -0.08118  -0.15101  -1.94615
   D53        0.32421  -0.00005  -0.06188  -0.05456  -0.11616   0.20805
   D54        2.47735  -0.00134  -0.06943  -0.07676  -0.14557   2.33178
   D55       -0.28618  -0.00038   0.07296   0.06948   0.14253  -0.14364
   D56       -2.37946   0.00001   0.06072   0.07131   0.13240  -2.24706
   D57        1.80878  -0.00060   0.06878   0.05964   0.12900   1.93778
   D58        1.73017  -0.00012   0.06466   0.07125   0.13594   1.86611
   D59       -0.36312   0.00027   0.05242   0.07308   0.12581  -0.23731
   D60       -2.45807  -0.00034   0.06048   0.06140   0.12241  -2.33565
   D61       -2.46487   0.00071   0.07607   0.09087   0.16656  -2.29831
   D62        1.72503   0.00109   0.06382   0.09271   0.15643   1.88146
   D63       -0.36992   0.00049   0.07188   0.08103   0.15303  -0.21689
   D64       -1.65605  -0.00010  -0.03759  -0.06966  -0.10695  -1.76300
   D65        2.51749  -0.00101  -0.04128  -0.08885  -0.12997   2.38752
   D66        0.36484  -0.00041  -0.03570  -0.07533  -0.11104   0.25380
   D67        0.36991  -0.00072  -0.02819  -0.07112  -0.09917   0.27074
   D68       -1.73973  -0.00163  -0.03188  -0.09031  -0.12219  -1.86192
   D69        2.39080  -0.00103  -0.02630  -0.07680  -0.10326   2.28755
   D70        2.46692   0.00005  -0.03496  -0.06131  -0.09644   2.37048
   D71        0.35728  -0.00085  -0.03866  -0.08050  -0.11946   0.23782
   D72       -1.79537  -0.00026  -0.03307  -0.06698  -0.10053  -1.89590
   D73        1.22994   0.00054   0.02534   0.00711   0.03299   1.26293
   D74       -0.87318   0.00027   0.02508   0.00019   0.02582  -0.84736
   D75       -2.97044   0.00013   0.02645   0.00070   0.02770  -2.94274
   D76       -2.96504  -0.00011   0.03021   0.01926   0.04893  -2.91611
   D77        1.21503  -0.00038   0.02995   0.01235   0.04176   1.25679
   D78       -0.88223  -0.00051   0.03133   0.01285   0.04364  -0.83859
   D79       -0.79073   0.00031   0.02591   0.01407   0.03997  -0.75076
   D80       -2.89385   0.00004   0.02565   0.00715   0.03279  -2.86105
   D81        1.29207  -0.00009   0.02703   0.00766   0.03468   1.32675
   D82       -0.01742  -0.00007  -0.00051  -0.00435  -0.00487  -0.02229
   D83        3.12798  -0.00002  -0.00114  -0.00139  -0.00254   3.12544
   D84        3.12274   0.00004  -0.00040   0.00086   0.00048   3.12322
   D85       -0.01505   0.00010  -0.00103   0.00383   0.00282  -0.01223
   D86        0.01529   0.00007  -0.00008   0.00503   0.00493   0.02021
   D87       -3.12693  -0.00001   0.00121   0.00074   0.00193  -3.12500
   D88       -3.13100   0.00001   0.00069   0.00139   0.00207  -3.12893
   D89        0.00996  -0.00007   0.00198  -0.00290  -0.00092   0.00904
         Item               Value     Threshold  Converged?
 Maximum Force            0.004594     0.000450     NO 
 RMS     Force            0.001058     0.000300     NO 
 Maximum Displacement     0.588347     0.001800     NO 
 RMS     Displacement     0.098002     0.001200     NO 
 Predicted change in Energy=-1.815341D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.009717    0.288235    1.068116
      2          8           0        1.473093   -2.642695   -0.614301
      3          8           0        3.903047   -2.031930   -0.242437
      4          8           0        3.838992    2.543791    0.663267
      5          8           0       -4.616803    1.454884   -0.601969
      6          7           0       -0.159735    0.184050    0.120567
      7          7           0       -1.527648    1.926734   -0.519460
      8          7           0       -1.953966   -1.530129    0.598371
      9          7           0       -4.174331   -0.661338    0.153295
     10          6           0        1.713756   -1.265225   -0.775417
     11          6           0        1.029665   -0.564168    0.448952
     12          6           0        3.205585   -0.880315   -0.668819
     13          6           0        3.251476    0.266850    0.356919
     14          6           0        3.513124    1.605675   -0.342338
     15          6           0       -1.471908   -0.285905    0.206530
     16          6           0       -0.261651    1.533963   -0.304744
     17          6           0       -2.311026    0.811942   -0.214861
     18          6           0       -3.751331    0.637843   -0.258484
     19          6           0       -3.274081   -1.633007    0.548421
     20          1           0        1.309397   -0.917054   -1.760032
     21          1           0        0.759564   -1.348556    1.218899
     22          1           0        3.611304   -0.549196   -1.663075
     23          1           0        4.035628    0.102718    1.146013
     24          1           0        2.608038    1.933416   -0.915863
     25          1           0        4.375260    1.496412   -1.053817
     26          1           0        2.204833   -3.118944   -1.030617
     27          1           0        4.826689   -1.777160   -0.121188
     28          1           0        0.628835    2.165466   -0.379853
     29          1           0        3.956083    3.394541    0.222351
     30          1           0       -3.697366   -2.613761    0.860579
     31          1           0       -5.151639   -0.853341    0.155297
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.421819   0.000000
     3  O    3.268855   2.532981   0.000000
     4  O    2.932180   5.842029   4.664936   0.000000
     5  O    6.932605   7.340105   9.212761   8.618990   0.000000
     6  N    2.369646   3.346139   4.642039   4.674689   4.690686
     7  N    4.209279   5.467461   6.726084   5.529957   3.126072
     8  N    4.386102   3.801725   5.938296   7.082330   4.176340
     9  N    6.323056   6.033936   8.202388   8.645593   2.290109
    10  C    2.428877   1.407587   2.380104   4.592934   6.892391
    11  C    1.438908   2.376428   3.299798   4.194956   6.087988
    12  C    2.410924   2.471939   1.412257   3.728292   8.163784
    13  C    1.431162   3.545612   2.463364   2.371389   8.015030
    14  C    2.446479   4.720629   3.659807   1.413327   8.135469
    15  C    3.632311   3.860215   5.669243   6.035019   3.684342
    16  C    2.931842   4.533171   5.483081   4.332675   4.365998
    17  C    4.537523   5.139419   6.833964   6.449273   2.424837
    18  C    5.922142   6.179251   8.106629   7.880054   1.238781
    19  C    5.646217   4.990697   7.231581   8.249523   3.558282
    20  H    3.153029   2.077820   3.205162   4.924294   6.487453
    21  H    2.065116   2.354685   3.533269   4.994193   6.330888
    22  H    3.275023   3.170901   2.074084   3.876890   8.534871
    23  H    2.035879   4.147600   2.549919   2.496107   8.930193
    24  H    2.645899   4.724387   4.225461   2.093193   7.247471
    25  H    3.399719   5.074244   3.651098   2.081578   9.003504
    26  H    4.006447   0.967251   2.164892   6.132396   8.224254
    27  H    3.689937   3.498416   0.965777   4.501282   9.992837
    28  H    2.743619   4.887346   5.325174   3.396518   5.298205
    29  H    3.762020   6.581296   5.446598   0.965346   8.828145
    30  H    6.405892   5.376780   7.702042   9.134329   4.420212
    31  H    7.308998   6.905154   9.139727   9.624447   2.487449
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.306029   0.000000
     8  N    2.527048   3.658031   0.000000
     9  N    4.102772   3.762399   2.425472   0.000000
    10  C    2.532420   4.556404   3.925513   5.991391   0.000000
    11  C    1.443030   3.698954   3.139659   5.213294   1.567973
    12  C    3.616819   5.505027   5.352476   7.428794   1.544368
    13  C    3.420391   5.134519   5.512174   7.486362   2.448269
    14  C    3.965500   5.054091   6.372383   8.030066   3.415750
    15  C    1.396441   2.329365   1.390687   2.728896   3.474442
    16  C    1.418994   1.342803   3.614997   4.509791   3.458211
    17  C    2.266013   1.396145   2.504822   2.403747   4.563740
    18  C    3.639941   2.583430   2.943607   1.427012   5.809997
    19  C    3.630965   4.106355   1.325059   1.382286   5.173619
    20  H    2.628199   4.204161   4.072771   5.813561   1.119910
    21  H    2.097694   4.356690   2.789492   5.094222   2.212402
    22  H    4.235535   5.817810   6.086756   7.995492   2.213893
    23  H    4.319632   6.086943   6.232282   8.304981   3.309720
    24  H    3.434390   4.154645   5.924603   7.340053   3.324270
    25  H    4.864941   5.942646   7.207550   8.899917   3.845484
    26  H    4.222105   6.296948   4.740627   6.937955   1.934569
    27  H    5.363694   7.365803   6.823201   9.074071   3.221870
    28  H    2.190496   2.174144   4.613589   5.598703   3.619830
    29  H    5.220878   5.725037   7.702106   9.086174   5.266592
    30  H    4.570580   5.218072   2.069410   2.130657   5.811650
    31  H    5.098676   4.617079   3.298404   0.995992   6.940428
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.466574   0.000000
    13  C    2.373922   1.539556   0.000000
    14  C    3.391449   2.526127   1.532930   0.000000
    15  C    2.528649   4.795675   4.757995   5.360026   0.000000
    16  C    2.576375   4.240639   3.792814   3.775643   2.244559
    17  C    3.673492   5.788161   5.618317   5.879369   1.444631
    18  C    4.980282   7.132451   7.039578   7.329122   2.503061
    19  C    4.435599   6.635834   6.799193   7.572890   2.275829
    20  H    2.254415   2.188064   3.107214   3.637365   3.464300
    21  H    1.131829   3.125020   3.092276   4.329784   2.670877
    22  H    3.335527   1.123741   2.208118   2.529319   5.422526
    23  H    3.156968   2.224621   1.124501   2.178780   5.600591
    24  H    3.254521   2.887070   2.193497   1.120502   4.778191
    25  H    4.206817   2.676788   2.182863   1.123130   6.241355
    26  H    3.177581   2.478681   3.805827   4.950492   4.803651
    27  H    4.026637   1.931893   2.624473   3.635648   6.481016
    28  H    2.880708   3.999990   3.320515   2.938349   3.281187
    29  H    4.928149   4.430782   3.208899   1.927467   6.558127
    30  H    5.168665   7.279741   7.539098   8.440487   3.286237
    31  H    6.195028   8.397803   8.479848   9.020672   3.723577
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.174702   0.000000
    18  C    3.603197   1.451444   0.000000
    19  C    4.453349   2.736394   2.456751   0.000000
    20  H    3.254772   4.299354   5.503028   5.181681   0.000000
    21  H    3.416618   4.018948   5.145543   4.098871   3.059827
    22  H    4.602651   6.246920   7.588829   7.312584   2.333130
    23  H    4.756025   6.529548   7.930681   7.536690   4.113073
    24  H    2.961105   5.093750   6.523206   7.032981   3.244113
    25  H    4.697177   6.773387   8.210431   8.418601   3.965233
    26  H    5.316011   6.042376   7.084174   5.892357   2.486397
    27  H    6.073585   7.593366   8.912548   8.129676   3.974536
    28  H    1.094259   3.240683   4.640497   5.524748   3.445284
    29  H    4.639921   6.792468   8.199684   8.812368   5.433658
    30  H    5.510511   3.848890   3.439207   1.112875   5.900347
    31  H    5.461029   3.313498   2.087034   2.070664   6.739254
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.132453   0.000000
    23  H    3.583867   2.914793   0.000000
    24  H    4.329596   2.779970   3.104964   0.000000
    25  H    5.131505   2.267010   2.626211   1.825672   0.000000
    26  H    3.206774   2.996960   4.297514   5.069722   5.100274
    27  H    4.303608   2.315701   2.401149   4.395714   3.433636
    28  H    3.862828   4.232159   4.264908   2.063589   3.864915
    29  H    5.805843   4.384834   3.419880   2.290774   2.325341
    30  H    4.646866   8.002994   8.201215   7.974377   9.258819
    31  H    6.026509   8.954784   9.289857   8.314204   9.886613
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.082462   0.000000
    28  H    5.552679   5.764823   0.000000
    29  H    6.860196   5.255708   3.597757   0.000000
    30  H    6.218343   8.621096   6.564731   9.751016   0.000000
    31  H    7.788263  10.024816   6.543199  10.049856   2.389856
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        1.809791    0.364899    1.093480
      2          8           0        1.312133   -2.603898   -0.533612
      3          8           0        3.733764   -1.952958   -0.175883
      4          8           0        3.607471    2.637491    0.644758
      5          8           0       -4.833616    1.409041   -0.590543
      6          7           0       -0.358840    0.213287    0.150465
      7          7           0       -1.751183    1.924793   -0.520279
      8          7           0       -2.128874   -1.516235    0.662036
      9          7           0       -4.361381   -0.686492    0.203395
     10          6           0        1.533659   -1.226480   -0.720551
     11          6           0        0.841037   -0.512266    0.491353
     12          6           0        3.020136   -0.819170   -0.622795
     13          6           0        3.051110    0.347383    0.381409
     14          6           0        3.293684    1.676454   -0.342885
     15          6           0       -1.664341   -0.272995    0.246614
     16          6           0       -0.479711    1.553533   -0.299728
     17          6           0       -2.518866    0.805184   -0.194151
     18          6           0       -3.956673    0.610508   -0.232916
     19          6           0       -3.447489   -1.638174    0.615487
     20          1           0        1.123689   -0.902264   -1.711008
     21          1           0        0.582434   -1.285850    1.276038
     22          1           0        3.420393   -0.501037   -1.623484
     23          1           0        3.838132    0.208747    1.172534
     24          1           0        2.383673    1.980998   -0.921381
     25          1           0        4.156627    1.565857   -1.053179
     26          1           0        2.050002   -3.077691   -0.941833
     27          1           0        4.653914   -1.683297   -0.060423
     28          1           0        0.401927    2.195721   -0.387551
     29          1           0        3.712450    3.481430    0.187988
     30          1           0       -3.856955   -2.618687    0.946280
     31          1           0       -5.335949   -0.891850    0.210060
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7488789      0.2189051      0.1795116
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       858.6995692883 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.202410742531     A.U. after   18 cycles
             Convg  =    0.5982D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.001624612    0.000523836   -0.003180565
      2        8          -0.001502663   -0.000967034   -0.001823440
      3        8           0.002375572   -0.000225705    0.001276270
      4        8           0.000792412    0.000453670    0.000939073
      5        8           0.000479668    0.000565305   -0.000095313
      6        7           0.004501206    0.003255818   -0.000480920
      7        7          -0.003193785    0.001359037   -0.000476704
      8        7          -0.002083984   -0.001361619    0.000319727
      9        7          -0.000714954    0.003568248   -0.001157186
     10        6           0.002103865    0.000881896    0.003144530
     11        6           0.001526164   -0.000862345    0.000044898
     12        6          -0.001586114    0.003098421   -0.001667155
     13        6           0.001579816    0.000330963   -0.000768768
     14        6          -0.001895403   -0.001629999    0.000795127
     15        6          -0.001654319    0.001002566   -0.001091003
     16        6           0.002362286   -0.003607041    0.001896278
     17        6           0.002866544    0.000548108    0.000031711
     18        6          -0.003615726   -0.003713402    0.000907339
     19        6           0.003185065   -0.001685598    0.000738380
     20        1          -0.001851380   -0.000486779   -0.001102061
     21        1          -0.001081558   -0.000386282    0.001668508
     22        1          -0.000489597    0.000098877   -0.000575097
     23        1           0.000016155   -0.000739709    0.001114065
     24        1          -0.000857119    0.000665936   -0.000133015
     25        1           0.000767163   -0.000416736   -0.000277201
     26        1          -0.000136360   -0.000966369    0.000567203
     27        1          -0.000230592   -0.000204615    0.000219314
     28        1           0.000587690    0.000704964   -0.000790814
     29        1          -0.000434032   -0.000108404    0.000125767
     30        1          -0.000823531    0.000529789   -0.000281690
     31        1           0.000632123   -0.000225797    0.000112742
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004501206 RMS     0.001577317

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003066553 RMS     0.000863911
 Search for a local minimum.
 Step number   6 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    5    6
 DE= -1.75D-03 DEPred=-1.82D-03 R= 9.66D-01
 SS=  1.41D+00  RLast= 7.27D-01 DXNew= 4.0363D+00 2.1819D+00
 Trust test= 9.66D-01 RLast= 7.27D-01 DXMaxT set to 2.40D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00161   0.00265   0.00477   0.00851   0.01247
     Eigenvalues ---    0.01314   0.01377   0.01479   0.01603   0.01681
     Eigenvalues ---    0.01684   0.01983   0.02104   0.02117   0.02215
     Eigenvalues ---    0.02281   0.02382   0.02494   0.03153   0.03776
     Eigenvalues ---    0.04561   0.04836   0.05074   0.05494   0.05667
     Eigenvalues ---    0.05820   0.05989   0.06178   0.06377   0.06743
     Eigenvalues ---    0.07481   0.08233   0.10594   0.11158   0.13545
     Eigenvalues ---    0.13574   0.15296   0.15959   0.15995   0.16000
     Eigenvalues ---    0.16007   0.16232   0.16558   0.18342   0.18749
     Eigenvalues ---    0.21202   0.22201   0.22331   0.24238   0.24322
     Eigenvalues ---    0.24728   0.25007   0.25202   0.26202   0.27375
     Eigenvalues ---    0.30068   0.30151   0.30575   0.33533   0.33940
     Eigenvalues ---    0.34110   0.34216   0.34303   0.34417   0.34722
     Eigenvalues ---    0.35931   0.36991   0.38571   0.39705   0.41049
     Eigenvalues ---    0.41398   0.42980   0.43060   0.44401   0.45102
     Eigenvalues ---    0.46088   0.47563   0.50185   0.52394   0.52835
     Eigenvalues ---    0.52883   0.52923   0.55261   0.58840   0.63845
     Eigenvalues ---    0.85085   0.981971000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.35065985D-03 EMin= 1.60548425D-03
 Quartic linear search produced a step of  0.31343.
 Iteration  1 RMS(Cart)=  0.08742516 RMS(Int)=  0.00298043
 Iteration  2 RMS(Cart)=  0.00554349 RMS(Int)=  0.00048421
 Iteration  3 RMS(Cart)=  0.00001249 RMS(Int)=  0.00048415
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00048415
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.71914  -0.00259  -0.00212  -0.00793  -0.00942   2.70972
    R2        2.70450  -0.00165   0.00192  -0.00311  -0.00048   2.70402
    R3        2.65995   0.00203   0.00410   0.00867   0.01277   2.67272
    R4        1.82784   0.00013   0.00054   0.00095   0.00149   1.82933
    R5        2.66878   0.00186   0.00044   0.00580   0.00625   2.67502
    R6        1.82505  -0.00025   0.00013  -0.00018  -0.00005   1.82501
    R7        2.67080   0.00107   0.00079   0.00307   0.00387   2.67467
    R8        1.82424  -0.00021   0.00039   0.00006   0.00044   1.82468
    R9        2.34096   0.00006  -0.00101  -0.00082  -0.00183   2.33912
   R10        2.72693  -0.00151   0.00321   0.00459   0.00780   2.73474
   R11        2.63889   0.00228  -0.00007   0.00418   0.00411   2.64300
   R12        2.68151  -0.00166   0.00040  -0.00417  -0.00377   2.67774
   R13        2.53753   0.00307  -0.00057   0.00394   0.00338   2.54091
   R14        2.63833  -0.00026  -0.00013  -0.00164  -0.00177   2.63656
   R15        2.62802   0.00182  -0.00081   0.00196   0.00115   2.62917
   R16        2.50400  -0.00124   0.00040  -0.00206  -0.00166   2.50234
   R17        2.69666  -0.00269  -0.00025  -0.00640  -0.00665   2.69001
   R18        2.61214   0.00148  -0.00171   0.00302   0.00131   2.61345
   R19        1.88215  -0.00058   0.00070  -0.00012   0.00057   1.88272
   R20        2.96304  -0.00057   0.00050  -0.00261  -0.00239   2.96065
   R21        2.91843   0.00146  -0.00029   0.00416   0.00309   2.92152
   R22        2.11632   0.00149  -0.00165   0.00243   0.00078   2.11710
   R23        2.13885   0.00166  -0.00025   0.00443   0.00418   2.14303
   R24        2.90934  -0.00036   0.00033  -0.00219  -0.00203   2.90731
   R25        2.12356   0.00036   0.00135   0.00108   0.00244   2.12600
   R26        2.89682  -0.00184   0.00073  -0.00594  -0.00521   2.89161
   R27        2.12500   0.00090  -0.00012   0.00202   0.00190   2.12690
   R28        2.11744   0.00096  -0.00091   0.00108   0.00017   2.11762
   R29        2.12241   0.00081  -0.00066   0.00102   0.00037   2.12277
   R30        2.72996  -0.00038  -0.00064  -0.00334  -0.00398   2.72597
   R31        2.06785   0.00094  -0.00169   0.00132  -0.00036   2.06749
   R32        2.74283   0.00218  -0.00039   0.00504   0.00466   2.74749
   R33        2.10303  -0.00023  -0.00066  -0.00128  -0.00194   2.10109
    A1        1.94796   0.00039   0.00227   0.00674   0.00726   1.95522
    A2        1.87887   0.00191   0.00090   0.01655   0.01746   1.89633
    A3        1.87037   0.00037  -0.00116   0.00354   0.00238   1.87275
    A4        1.86289  -0.00004  -0.00063   0.00040  -0.00023   1.86266
    A5        2.19690   0.00050  -0.00284   0.00031  -0.00253   2.19438
    A6        2.24039  -0.00031   0.00441   0.00151   0.00592   2.24631
    A7        1.84535  -0.00019  -0.00165  -0.00162  -0.00329   1.84206
    A8        1.83440  -0.00047  -0.00108  -0.00202  -0.00311   1.83130
    A9        1.98688  -0.00003  -0.00061  -0.00068  -0.00129   1.98559
   A10        2.12870   0.00031   0.00125   0.00170   0.00295   2.13164
   A11        2.05664   0.00019  -0.00127   0.00103  -0.00024   2.05640
   A12        2.09783  -0.00049   0.00002  -0.00272  -0.00270   2.09514
   A13        1.84790  -0.00001  -0.00215   0.00557   0.00449   1.85238
   A14        1.98358   0.00232  -0.00372   0.01991   0.01683   2.00041
   A15        1.92106  -0.00122  -0.00707  -0.02133  -0.02900   1.89206
   A16        1.82980  -0.00124   0.00384   0.00328   0.00410   1.83390
   A17        1.97142   0.00014   0.00396  -0.01087  -0.00650   1.96492
   A18        1.90920   0.00008   0.00568   0.00468   0.01128   1.92047
   A19        1.93067  -0.00157   0.00710  -0.01487  -0.00730   1.92337
   A20        1.87938   0.00108   0.00148   0.00144   0.00129   1.88067
   A21        1.85497  -0.00006  -0.00267   0.00224  -0.00003   1.85494
   A22        1.99735  -0.00059   0.00110  -0.00805  -0.00640   1.99095
   A23        1.89383   0.00060  -0.00843   0.00250  -0.00619   1.88764
   A24        1.90229   0.00059   0.00128   0.01791   0.01938   1.92166
   A25        1.86990   0.00126  -0.00084   0.00868   0.00884   1.87874
   A26        1.97331  -0.00150   0.00091  -0.01737  -0.01589   1.95743
   A27        1.90614   0.00017  -0.00242  -0.00078  -0.00377   1.90237
   A28        1.83433  -0.00011   0.00497   0.00667   0.00893   1.84326
   A29        1.94028  -0.00041  -0.00132  -0.00253  -0.00312   1.93716
   A30        1.93817   0.00059  -0.00102   0.00560   0.00543   1.94360
   A31        1.89268   0.00007   0.00097   0.00023  -0.00001   1.89267
   A32        1.94092  -0.00198   0.00489  -0.01236  -0.00701   1.93390
   A33        1.83228   0.00059  -0.00160  -0.00191  -0.00321   1.82907
   A34        1.93045   0.00158   0.00091   0.01171   0.01309   1.94354
   A35        1.96011  -0.00053   0.00014  -0.00157  -0.00127   1.95885
   A36        1.90557   0.00014  -0.00518   0.00273  -0.00275   1.90281
   A37        1.86974  -0.00086  -0.00202  -0.00538  -0.00740   1.86233
   A38        1.93508   0.00007   0.00189  -0.00164   0.00027   1.93535
   A39        1.91592   0.00031  -0.00069  -0.00099  -0.00169   1.91423
   A40        1.92951   0.00040   0.00205   0.00506   0.00711   1.93662
   A41        1.91242  -0.00010   0.00061  -0.00028   0.00030   1.91272
   A42        1.90102   0.00017  -0.00183   0.00309   0.00125   1.90227
   A43        2.27071   0.00026  -0.00115  -0.00097  -0.00211   2.26860
   A44        1.84636   0.00009   0.00080   0.00041   0.00120   1.84757
   A45        2.16610  -0.00034   0.00035   0.00057   0.00092   2.16702
   A46        1.97567   0.00018   0.00157   0.00185   0.00341   1.97908
   A47        2.10730   0.00036   0.00044   0.00342   0.00385   2.11115
   A48        2.19871  -0.00053  -0.00211  -0.00479  -0.00691   2.19179
   A49        1.92253   0.00040   0.00031   0.00170   0.00200   1.92453
   A50        2.27315  -0.00009  -0.00085  -0.00145  -0.00229   2.27086
   A51        2.08749  -0.00031   0.00053  -0.00024   0.00029   2.08778
   A52        2.06393   0.00076   0.00071   0.00560   0.00631   2.07024
   A53        2.24274  -0.00098   0.00061  -0.00471  -0.00410   2.23864
   A54        1.97652   0.00022  -0.00132  -0.00090  -0.00222   1.97429
   A55        2.22062   0.00015  -0.00019  -0.00042  -0.00061   2.22001
   A56        2.02282   0.00097   0.00090   0.00828   0.00918   2.03200
   A57        2.03975  -0.00112  -0.00071  -0.00786  -0.00857   2.03118
    D1       -2.15528   0.00109   0.01099   0.05064   0.06171  -2.09357
    D2        0.03906   0.00006   0.01791   0.03165   0.04978   0.08883
    D3        2.07546   0.00123   0.01878   0.05420   0.07288   2.14834
    D4       -0.19695   0.00029   0.00837   0.01426   0.02252  -0.17443
    D5        1.92932   0.00105   0.01314   0.02117   0.03436   1.96367
    D6       -2.29531   0.00055   0.00858   0.01701   0.02574  -2.26957
    D7       -2.63928   0.00016   0.04356   0.02940   0.07417  -2.56511
    D8       -0.64026  -0.00015   0.04496   0.04697   0.09082  -0.54945
    D9        1.50792   0.00070   0.04421   0.05123   0.09535   1.60327
   D10       -3.07968   0.00029   0.00638   0.01403   0.02162  -3.05806
   D11       -1.06709   0.00012   0.01237   0.01807   0.02919  -1.03790
   D12        1.10024  -0.00005   0.00986   0.01242   0.02232   1.12256
   D13       -3.08979   0.00009   0.00682   0.02008   0.02692  -3.06287
   D14       -0.98303   0.00009   0.00917   0.02193   0.03111  -0.95192
   D15        1.11815   0.00055   0.00766   0.02409   0.03174   1.14989
   D16       -2.49764  -0.00003  -0.01091  -0.03713  -0.04858  -2.54622
   D17        1.65918   0.00018  -0.01891  -0.02176  -0.04016   1.61901
   D18       -0.46918  -0.00063  -0.01497  -0.04127  -0.05620  -0.52539
   D19        0.60345   0.00008  -0.01442  -0.02958  -0.04454   0.55891
   D20       -1.52292   0.00030  -0.02242  -0.01421  -0.03612  -1.55904
   D21        2.63191  -0.00051  -0.01848  -0.03372  -0.05216   2.57974
   D22       -0.00934  -0.00001  -0.00272  -0.00007  -0.00277  -0.01212
   D23        3.13649  -0.00008  -0.00091  -0.00308  -0.00397   3.13252
   D24       -3.11794  -0.00010   0.00004  -0.00627  -0.00623  -3.12417
   D25        0.02789  -0.00017   0.00186  -0.00929  -0.00743   0.02047
   D26       -3.13377   0.00008   0.00125   0.00355   0.00482  -3.12895
   D27       -0.04776   0.00031  -0.00067   0.01216   0.01151  -0.03625
   D28       -0.02627   0.00019  -0.00174   0.00993   0.00819  -0.01808
   D29        3.05974   0.00042  -0.00366   0.01854   0.01488   3.07462
   D30        0.01216  -0.00011   0.00079  -0.00585  -0.00507   0.00709
   D31       -3.07040  -0.00038   0.00274  -0.01532  -0.01255  -3.08295
   D32        0.00648   0.00001   0.00047  -0.00035   0.00011   0.00659
   D33        3.14108   0.00003  -0.00036   0.00161   0.00125  -3.14086
   D34       -3.13217  -0.00008   0.00120  -0.00350  -0.00230  -3.13447
   D35        0.00449   0.00001  -0.00091   0.00001  -0.00091   0.00359
   D36        0.00601  -0.00005   0.00041  -0.00228  -0.00187   0.00414
   D37       -3.13586  -0.00003   0.00020  -0.00147  -0.00126  -3.13712
   D38        3.13859  -0.00001  -0.00101  -0.00127  -0.00229   3.13631
   D39        0.00022  -0.00002  -0.00017  -0.00059  -0.00077  -0.00054
   D40       -0.01016   0.00002  -0.00084   0.00033  -0.00051  -0.01067
   D41        3.13465   0.00001   0.00000   0.00101   0.00101   3.13566
   D42       -0.00860   0.00005   0.00012   0.00270   0.00282  -0.00579
   D43        3.13327   0.00004   0.00033   0.00188   0.00221   3.13548
   D44        3.14032   0.00002  -0.00005   0.00104   0.00099   3.14131
   D45       -0.00100   0.00001   0.00016   0.00022   0.00038  -0.00061
   D46        2.23351   0.00155  -0.03953  -0.03675  -0.07636   2.15715
   D47       -1.89548  -0.00006  -0.02861  -0.06038  -0.08912  -1.98460
   D48        0.22825   0.00075  -0.03782  -0.04929  -0.08710   0.14115
   D49        0.13122  -0.00049  -0.03614  -0.06374  -0.09989   0.03133
   D50        2.28542  -0.00211  -0.02522  -0.08737  -0.11266   2.17276
   D51       -1.87404  -0.00129  -0.03443  -0.07629  -0.11064  -1.98467
   D52       -1.94615   0.00012  -0.04733  -0.06564  -0.11264  -2.05878
   D53        0.20805  -0.00150  -0.03641  -0.08927  -0.12540   0.08265
   D54        2.33178  -0.00068  -0.04563  -0.07818  -0.12338   2.20840
   D55       -0.14364  -0.00078   0.04467   0.03872   0.08344  -0.06020
   D56       -2.24706   0.00039   0.04150   0.05108   0.09279  -2.15427
   D57        1.93778  -0.00003   0.04043   0.04168   0.08252   2.02030
   D58        1.86611  -0.00039   0.04261   0.05731   0.10003   1.96614
   D59       -0.23731   0.00078   0.03943   0.06967   0.10939  -0.12792
   D60       -2.33565   0.00036   0.03837   0.06028   0.09911  -2.23654
   D61       -2.29831  -0.00090   0.05220   0.04880   0.10070  -2.19761
   D62        1.88146   0.00027   0.04903   0.06116   0.11006   1.99152
   D63       -0.21689  -0.00014   0.04796   0.05176   0.09978  -0.11711
   D64       -1.76300  -0.00130  -0.03352  -0.06035  -0.09352  -1.85652
   D65        2.38752   0.00011  -0.04074  -0.05255  -0.09310   2.29442
   D66        0.25380  -0.00084  -0.03480  -0.06342  -0.09817   0.15564
   D67        0.27074  -0.00063  -0.03108  -0.05477  -0.08573   0.18502
   D68       -1.86192   0.00079  -0.03830  -0.04697  -0.08530  -1.94722
   D69        2.28755  -0.00016  -0.03236  -0.05784  -0.09037   2.19718
   D70        2.37048  -0.00087  -0.03023  -0.05077  -0.08105   2.28943
   D71        0.23782   0.00055  -0.03744  -0.04297  -0.08063   0.15719
   D72       -1.89590  -0.00041  -0.03151  -0.05384  -0.08569  -1.98159
   D73        1.26293   0.00006   0.01034   0.02499   0.03577   1.29870
   D74       -0.84736   0.00027   0.00809   0.02737   0.03592  -0.81144
   D75       -2.94274  -0.00013   0.00868   0.02055   0.02967  -2.91307
   D76       -2.91611  -0.00011   0.01534   0.02493   0.03985  -2.87626
   D77        1.25679   0.00010   0.01309   0.02731   0.04000   1.29678
   D78       -0.83859  -0.00029   0.01368   0.02048   0.03375  -0.80485
   D79       -0.75076   0.00038   0.01253   0.03272   0.04521  -0.70555
   D80       -2.86105   0.00060   0.01028   0.03510   0.04536  -2.81569
   D81        1.32675   0.00020   0.01087   0.02827   0.03911   1.36586
   D82       -0.02229   0.00012  -0.00153   0.00630   0.00477  -0.01751
   D83        3.12544   0.00009  -0.00080   0.00459   0.00379   3.12923
   D84        3.12322   0.00005   0.00015   0.00352   0.00368   3.12690
   D85       -0.01223   0.00003   0.00088   0.00180   0.00269  -0.00954
   D86        0.02021  -0.00006   0.00154  -0.00278  -0.00124   0.01897
   D87       -3.12500  -0.00005   0.00061  -0.00352  -0.00292  -3.12792
   D88       -3.12893  -0.00003   0.00065  -0.00066  -0.00001  -3.12894
   D89        0.00904  -0.00002  -0.00029  -0.00140  -0.00169   0.00735
         Item               Value     Threshold  Converged?
 Maximum Force            0.003067     0.000450     NO 
 RMS     Force            0.000864     0.000300     NO 
 Maximum Displacement     0.410243     0.001800     NO 
 RMS     Displacement     0.087291     0.001200     NO 
 Predicted change in Energy=-9.806750D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.024768    0.263255    1.078094
      2          8           0        1.527951   -2.721943   -0.455349
      3          8           0        3.979097   -1.965091   -0.389889
      4          8           0        3.884735    2.505637    0.699087
      5          8           0       -4.576008    1.491767   -0.645738
      6          7           0       -0.144621    0.172720    0.145848
      7          7           0       -1.488816    1.929632   -0.513797
      8          7           0       -1.964053   -1.528343    0.580011
      9          7           0       -4.167086   -0.633308    0.104683
     10          6           0        1.692640   -1.340550   -0.710292
     11          6           0        1.031826   -0.593086    0.497680
     12          6           0        3.161740   -0.859276   -0.725921
     13          6           0        3.241422    0.261563    0.324937
     14          6           0        3.476837    1.624119   -0.330391
     15          6           0       -1.464821   -0.285341    0.203949
     16          6           0       -0.229042    1.521150   -0.281348
     17          6           0       -2.285147    0.821047   -0.224825
     18          6           0       -3.728731    0.661638   -0.291922
     19          6           0       -3.283189   -1.617901    0.507098
     20          1           0        1.199479   -1.099817   -1.687000
     21          1           0        0.741832   -1.335772    1.304137
     22          1           0        3.452572   -0.485602   -1.746448
     23          1           0        4.050024    0.075630    1.085432
     24          1           0        2.544399    1.995819   -0.828516
     25          1           0        4.291771    1.536841   -1.098585
     26          1           0        2.292122   -3.196125   -0.813526
     27          1           0        4.887091   -1.642300   -0.326393
     28          1           0        0.666218    2.145925   -0.353095
     29          1           0        3.963730    3.381305    0.299948
     30          1           0       -3.730044   -2.592274    0.802269
     31          1           0       -5.146094   -0.817520    0.090164
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.392592   0.000000
     3  O    3.307552   2.566169   0.000000
     4  O    2.937925   5.849336   4.602410   0.000000
     5  O    6.931888   7.419563   9.230663   8.626740   0.000000
     6  N    2.362949   3.396764   4.675714   4.688740   4.690808
     7  N    4.201928   5.544497   6.714335   5.538765   3.120879
     8  N    4.400977   3.832851   6.037590   7.106018   4.176821
     9  N    6.331698   6.091755   8.269132   8.662454   2.290479
    10  C    2.425041   1.414342   2.391776   4.645942   6.879108
    11  C    1.433923   2.384625   3.369953   4.216840   6.091126
    12  C    2.409824   2.492388   1.415562   3.725051   8.087433
    13  C    1.430907   3.527908   2.452168   2.364256   7.972943
    14  C    2.438091   4.764664   3.624670   1.415373   8.060104
    15  C    3.638999   3.915149   5.728041   6.054128   3.682331
    16  C    2.917197   4.595774   5.465720   4.342076   4.362311
    17  C    4.536970   5.210147   6.857883   6.462112   2.423856
    18  C    5.927765   6.253642   8.143704   7.896030   1.237812
    19  C    5.660317   5.029144   7.325703   8.271611   3.559557
    20  H    3.191365   2.063044   3.187079   5.089529   6.415355
    21  H    2.062500   2.373867   3.707513   5.000035   6.330593
    22  H    3.252299   3.220609   2.075179   3.887791   8.341442
    23  H    2.033942   4.069554   2.519155   2.466073   8.911275
    24  H    2.628109   4.840423   4.235512   2.095229   7.140564
    25  H    3.391056   5.117586   3.586578   2.082274   8.879448
    26  H    3.951837   0.968037   2.130915   6.110197   8.317192
    27  H    3.714380   3.530733   0.965753   4.388817   9.973695
    28  H    2.727344   4.944610   5.279865   3.405192   5.290982
    29  H    3.753308   6.614614   5.390739   0.965581   8.797260
    30  H    6.430239   5.407858   7.825947   9.164289   4.414948
    31  H    7.318835   6.961846   9.209587   9.642097   2.489851
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.308405   0.000000
     8  N    2.528328   3.657849   0.000000
     9  N    4.102633   3.758232   2.424948   0.000000
    10  C    2.529523   4.566658   3.882210   5.958251   0.000000
    11  C    1.447160   3.706862   3.139550   5.213899   1.566708
    12  C    3.571697   5.426848   5.331684   7.379203   1.546002
    13  C    3.391939   5.085379   5.510517   7.465607   2.457069
    14  C    3.930436   4.978422   6.353750   7.982157   3.480940
    15  C    1.398615   2.328485   1.391297   2.726384   3.452371
    16  C    1.417000   1.344589   3.612701   4.505430   3.473641
    17  C    2.267064   1.395210   2.504095   2.401128   4.553127
    18  C    3.643697   2.583459   2.944549   1.423495   5.794399
    19  C    3.631450   4.104509   1.324181   1.382980   5.130091
    20  H    2.604858   4.216740   3.915470   5.676951   1.120321
    21  H    2.098328   4.352418   2.807714   5.101923   2.227551
    22  H    4.117520   5.636497   5.986614   7.842684   2.214027
    23  H    4.299685   6.055873   6.244782   8.305742   3.284425
    24  H    3.391741   4.046016   5.893200   7.268232   3.445407
    25  H    4.805311   5.823353   7.165778   8.815308   3.896875
    26  H    4.266993   6.376419   4.778961   7.009458   1.952741
    27  H    5.369864   7.310678   6.911782   9.120417   3.231555
    28  H    2.190877   2.171814   4.614028   5.594150   3.651936
    29  H    5.215104   5.700858   7.702057   9.070028   5.336136
    30  H    4.575077   5.215627   2.073661   2.124895   5.767161
    31  H    5.098863   4.613816   3.297060   0.996295   6.905257
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.470747   0.000000
    13  C    2.375412   1.538484   0.000000
    14  C    3.402908   2.534360   1.530174   0.000000
    15  C    2.532633   4.753854   4.739458   5.324617   0.000000
    16  C    2.581989   4.166710   3.741425   3.707634   2.241891
    17  C    3.677512   5.722164   5.581955   5.818637   1.442524
    18  C    4.986051   7.069662   7.008823   7.269667   2.503586
    19  C    4.435052   6.605524   6.792357   7.543874   2.274660
    20  H    2.248935   2.198181   3.173449   3.800865   3.367128
    21  H    1.134042   3.194391   3.123822   4.348895   2.680138
    22  H    3.302677   1.125030   2.212120   2.541009   5.293856
    23  H    3.146769   2.223532   1.125505   2.175067   5.596502
    24  H    3.278583   2.922876   2.196346   1.120594   4.726893
    25  H    4.208551   2.675300   2.180821   1.123324   6.176997
    26  H    3.175440   2.494950   3.762031   4.987156   4.860303
    27  H    4.079585   1.936385   2.599453   3.557854   6.516854
    28  H    2.891309   3.924011   3.262242   2.858738   3.280652
    29  H    4.942767   4.436003   3.202365   1.929274   6.551540
    30  H    5.173482   7.268791   7.548083   8.426151   3.288032
    31  H    6.195412   8.347925   8.459903   8.971812   3.721281
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.172765   0.000000
    18  C    3.603706   1.453908   0.000000
    19  C    4.450067   2.735007   2.456265   0.000000
    20  H    3.299394   4.239138   5.416292   5.017647   0.000000
    21  H    3.408572   4.018979   5.150047   4.112865   3.035130
    22  H    4.441605   6.078165   7.416395   7.192430   2.336070
    23  H    4.718900   6.512051   7.921461   7.548412   4.146524
    24  H    2.866475   5.006900   6.435847   6.985958   3.482638
    25  H    4.594113   6.673205   8.108337   8.361258   4.106150
    26  H    5.375144   6.118466   7.169733   5.942973   2.520185
    27  H    6.015336   7.584154   8.918616   8.212720   3.967874
    28  H    1.094066   3.237639   4.639226   5.523054   3.549438
    29  H    4.623572   6.773387   8.180516   8.806407   5.627566
    30  H    5.509219   3.846219   3.432958   1.111849   5.720496
    31  H    5.457545   3.311969   2.083943   2.069990   6.595779
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.168569   0.000000
    23  H    3.603335   2.948130   0.000000
    24  H    4.347063   2.797290   3.101166   0.000000
    25  H    5.160140   2.283475   2.638846   1.826721   0.000000
    26  H    3.216956   3.092560   4.171408   5.198092   5.145953
    27  H    4.464948   2.326446   2.375966   4.356174   3.325301
    28  H    3.856728   4.078007   4.219671   1.943224   3.751183
    29  H    5.799986   4.404769   3.398812   2.281995   2.337852
    30  H    4.672081   7.907211   8.229662   7.942209   9.220214
    31  H    6.034069   8.798885   9.292839   8.240299   9.799461
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.063582   0.000000
    28  H    5.602951   5.671608   0.000000
    29  H    6.877259   5.146019   3.581371   0.000000
    30  H    6.264336   8.742501   6.566011   9.753467   0.000000
    31  H    7.861391  10.075643   6.539224  10.033097   2.379505
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        1.814368    0.348758    1.100532
      2          8           0        1.364592   -2.671894   -0.376980
      3          8           0        3.802217   -1.870982   -0.335125
      4          8           0        3.633002    2.616311    0.673710
      5          8           0       -4.813510    1.429666   -0.618173
      6          7           0       -0.356573    0.203271    0.178916
      7          7           0       -1.734059    1.924080   -0.506709
      8          7           0       -2.144032   -1.521425    0.650992
      9          7           0       -4.364300   -0.674004    0.168642
     10          6           0        1.503898   -1.292641   -0.657375
     11          6           0        0.834530   -0.535249    0.539654
     12          6           0        2.964199   -0.785959   -0.687639
     13          6           0        3.028022    0.354883    0.342573
     14          6           0        3.236870    1.709326   -0.338089
     15          6           0       -1.668249   -0.276820    0.250621
     16          6           0       -0.466402    1.542082   -0.272095
     17          6           0       -2.509594    0.807051   -0.194617
     18          6           0       -3.950380    0.621088   -0.252954
     19          6           0       -3.461645   -1.635476    0.585079
     20          1           0        1.002893   -1.078280   -1.636232
     21          1           0        0.560733   -1.268253    1.360502
     22          1           0        3.244547   -0.425697   -1.715894
     23          1           0        3.842635    0.196952    1.102984
     24          1           0        2.296145    2.055519   -0.839007
     25          1           0        4.050324    1.622554   -1.107907
     26          1           0        2.135666   -3.138944   -0.729690
     27          1           0        4.704600   -1.531176   -0.281143
     28          1           0        0.417407    2.181113   -0.358707
     29          1           0        3.695017    3.485891    0.258581
     30          1           0       -3.890107   -2.612076    0.899531
     31          1           0       -5.339950   -0.875642    0.161428
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7464324      0.2191479      0.1794573
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       858.6070825478 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.203349527543     A.U. after   14 cycles
             Convg  =    0.4170D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.001029281    0.001318155   -0.000123955
      2        8           0.000472478    0.003956948   -0.000224271
      3        8          -0.000137962    0.000272869   -0.000126133
      4        8           0.000603645    0.000556396   -0.000719859
      5        8          -0.001236060    0.001576119   -0.000481178
      6        7           0.002052777    0.000905622   -0.000477802
      7        7          -0.001428210    0.000326284   -0.000338192
      8        7          -0.001541726   -0.001322630    0.000323554
      9        7          -0.002687955    0.001860031   -0.000778319
     10        6           0.002504763   -0.005422772    0.002178420
     11        6          -0.000946680   -0.000131447   -0.000555619
     12        6          -0.000592438   -0.000734197   -0.000822138
     13        6          -0.000410156   -0.000037298   -0.000731916
     14        6          -0.000265645    0.000042663    0.000972409
     15        6           0.001006083    0.000052959   -0.000229478
     16        6           0.001922025   -0.001809709    0.001388976
     17        6           0.000436581    0.001407056   -0.000350908
     18        6           0.000355841   -0.002815461    0.000660389
     19        6           0.002243469   -0.001114695    0.000638153
     20        1          -0.000575931    0.000660160   -0.001506676
     21        1           0.000024856   -0.000052713   -0.000220925
     22        1          -0.001079627    0.000057183    0.000431427
     23        1           0.000362788   -0.000991607    0.000790945
     24        1           0.000158263    0.000356006   -0.000096007
     25        1           0.000562906   -0.000214759   -0.000380624
     26        1          -0.000439984    0.001407438    0.000444086
     27        1          -0.000502581    0.000028288   -0.000072318
     28        1           0.000121297    0.000752230   -0.000119494
     29        1          -0.000425576   -0.000372103    0.000357651
     30        1          -0.000213320   -0.000301681    0.000048556
     31        1           0.000685360   -0.000215338    0.000121245
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005422772 RMS     0.001186387

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.005203574 RMS     0.000684422
 Search for a local minimum.
 Step number   7 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    6    7
 DE= -9.39D-04 DEPred=-9.81D-04 R= 9.57D-01
 SS=  1.41D+00  RLast= 5.74D-01 DXNew= 4.0363D+00 1.7214D+00
 Trust test= 9.57D-01 RLast= 5.74D-01 DXMaxT set to 2.40D+00
     Eigenvalues ---    0.00120   0.00291   0.00477   0.00892   0.01249
     Eigenvalues ---    0.01306   0.01372   0.01475   0.01603   0.01681
     Eigenvalues ---    0.01684   0.01984   0.02105   0.02121   0.02220
     Eigenvalues ---    0.02277   0.02384   0.02493   0.03122   0.03740
     Eigenvalues ---    0.04506   0.04825   0.05119   0.05522   0.05644
     Eigenvalues ---    0.05909   0.06087   0.06157   0.06441   0.06969
     Eigenvalues ---    0.07567   0.08299   0.10735   0.11156   0.13490
     Eigenvalues ---    0.13606   0.15117   0.15965   0.16000   0.16004
     Eigenvalues ---    0.16089   0.16295   0.16674   0.18415   0.18834
     Eigenvalues ---    0.21294   0.22234   0.22346   0.24257   0.24338
     Eigenvalues ---    0.24890   0.25009   0.25322   0.26404   0.27403
     Eigenvalues ---    0.30081   0.30397   0.31729   0.33534   0.34019
     Eigenvalues ---    0.34070   0.34204   0.34320   0.34363   0.34650
     Eigenvalues ---    0.35905   0.37307   0.38711   0.39562   0.41288
     Eigenvalues ---    0.41545   0.42970   0.44110   0.44977   0.45716
     Eigenvalues ---    0.47267   0.48824   0.50147   0.52496   0.52846
     Eigenvalues ---    0.52895   0.53299   0.54699   0.58239   0.63166
     Eigenvalues ---    0.84961   0.982891000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6
 RFO step:  Lambda=-1.71178641D-04.
 DIIS coeffs:      1.25746     -0.25746
 Iteration  1 RMS(Cart)=  0.16976387 RMS(Int)=  0.00715245
 Iteration  2 RMS(Cart)=  0.01424330 RMS(Int)=  0.00073255
 Iteration  3 RMS(Cart)=  0.00006993 RMS(Int)=  0.00073137
 Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.00073137
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70972   0.00019  -0.00243  -0.00640  -0.00766   2.70207
    R2        2.70402   0.00074  -0.00012  -0.00078  -0.00011   2.70391
    R3        2.67272  -0.00520   0.00329  -0.00726  -0.00398   2.66874
    R4        1.82933  -0.00120   0.00038  -0.00174  -0.00135   1.82797
    R5        2.67502  -0.00065   0.00161   0.00110   0.00271   2.67774
    R6        1.82501  -0.00047  -0.00001  -0.00110  -0.00111   1.82390
    R7        2.67467  -0.00010   0.00100   0.00076   0.00175   2.67642
    R8        1.82468  -0.00052   0.00011  -0.00093  -0.00082   1.82387
    R9        2.33912   0.00204  -0.00047   0.00191   0.00144   2.34056
   R10        2.73474  -0.00186   0.00201  -0.00230  -0.00029   2.73444
   R11        2.64300   0.00079   0.00106   0.00274   0.00379   2.64679
   R12        2.67774  -0.00083  -0.00097  -0.00445  -0.00542   2.67232
   R13        2.54091   0.00199   0.00087   0.00390   0.00477   2.54568
   R14        2.63656   0.00014  -0.00046  -0.00049  -0.00095   2.63562
   R15        2.62917   0.00173   0.00030   0.00326   0.00355   2.63272
   R16        2.50234  -0.00056  -0.00043  -0.00128  -0.00170   2.50064
   R17        2.69001  -0.00015  -0.00171  -0.00120  -0.00291   2.68710
   R18        2.61345   0.00205   0.00034   0.00620   0.00654   2.61999
   R19        1.88272  -0.00064   0.00015  -0.00084  -0.00069   1.88204
   R20        2.96065  -0.00077  -0.00062  -0.00754  -0.00815   2.95250
   R21        2.92152  -0.00253   0.00080  -0.01059  -0.01098   2.91054
   R22        2.11710   0.00171   0.00020   0.00441   0.00461   2.12171
   R23        2.14303  -0.00013   0.00108   0.00179   0.00287   2.14590
   R24        2.90731   0.00013  -0.00052  -0.00229  -0.00346   2.90386
   R25        2.12600  -0.00065   0.00063  -0.00123  -0.00060   2.12540
   R26        2.89161   0.00037  -0.00134  -0.00112  -0.00246   2.88915
   R27        2.12690   0.00096   0.00049   0.00461   0.00510   2.13200
   R28        2.11762   0.00003   0.00004  -0.00124  -0.00119   2.11642
   R29        2.12277   0.00069   0.00009   0.00195   0.00204   2.12481
   R30        2.72597   0.00061  -0.00103  -0.00142  -0.00245   2.72352
   R31        2.06749   0.00054  -0.00009   0.00150   0.00141   2.06889
   R32        2.74749   0.00150   0.00120   0.00503   0.00623   2.75372
   R33        2.10109   0.00036  -0.00050   0.00082   0.00032   2.10141
    A1        1.95522  -0.00080   0.00187  -0.00005  -0.00090   1.95432
    A2        1.89633  -0.00166   0.00449   0.00261   0.00710   1.90343
    A3        1.87275  -0.00036   0.00061   0.00134   0.00195   1.87470
    A4        1.86266   0.00011  -0.00006   0.00221   0.00215   1.86481
    A5        2.19438  -0.00151  -0.00065  -0.00991  -0.01057   2.18381
    A6        2.24631   0.00114   0.00152   0.00848   0.01000   2.25631
    A7        1.84206   0.00037  -0.00085   0.00127   0.00042   1.84248
    A8        1.83130   0.00025  -0.00080   0.00166   0.00086   1.83216
    A9        1.98559   0.00041  -0.00033   0.00134   0.00101   1.98659
   A10        2.13164  -0.00045   0.00076  -0.00157  -0.00081   2.13083
   A11        2.05640   0.00056  -0.00006   0.00309   0.00303   2.05942
   A12        2.09514  -0.00011  -0.00069  -0.00152  -0.00221   2.09292
   A13        1.85238  -0.00067   0.00115  -0.00726  -0.00469   1.84770
   A14        2.00041  -0.00008   0.00433   0.01008   0.01538   2.01580
   A15        1.89206   0.00049  -0.00747  -0.01150  -0.01989   1.87216
   A16        1.83390   0.00057   0.00106   0.00304   0.00014   1.83404
   A17        1.96492  -0.00006  -0.00167  -0.00170  -0.00242   1.96250
   A18        1.92047  -0.00027   0.00290   0.00737   0.01156   1.93203
   A19        1.92337   0.00008  -0.00188   0.00176   0.00050   1.92387
   A20        1.88067   0.00015   0.00033   0.00508   0.00364   1.88431
   A21        1.85494   0.00012  -0.00001   0.00159   0.00207   1.85701
   A22        1.99095   0.00012  -0.00165  -0.00405  -0.00503   1.98592
   A23        1.88764  -0.00016  -0.00159  -0.00576  -0.00769   1.87995
   A24        1.92166  -0.00031   0.00499   0.00183   0.00708   1.92875
   A25        1.87874  -0.00040   0.00228   0.00367   0.00747   1.88622
   A26        1.95743  -0.00008  -0.00409  -0.00728  -0.01008   1.94734
   A27        1.90237   0.00028  -0.00097   0.00207   0.00020   1.90257
   A28        1.84326   0.00024   0.00230   0.00936   0.00716   1.85042
   A29        1.93716  -0.00019  -0.00080  -0.00972  -0.00917   1.92799
   A30        1.94360   0.00012   0.00140   0.00179   0.00445   1.94806
   A31        1.89267  -0.00012   0.00000   0.00457   0.00228   1.89495
   A32        1.93390   0.00032  -0.00181   0.00015  -0.00084   1.93306
   A33        1.82907  -0.00005  -0.00083  -0.00405  -0.00429   1.82477
   A34        1.94354   0.00003   0.00337   0.00785   0.01225   1.95579
   A35        1.95885  -0.00027  -0.00033  -0.00810  -0.00816   1.95069
   A36        1.90281   0.00010  -0.00071  -0.00114  -0.00237   1.90045
   A37        1.86233   0.00056  -0.00191   0.00100  -0.00091   1.86142
   A38        1.93535  -0.00033   0.00007  -0.00289  -0.00282   1.93253
   A39        1.91423  -0.00019  -0.00044  -0.00386  -0.00431   1.90993
   A40        1.93662   0.00023   0.00183   0.00755   0.00938   1.94600
   A41        1.91272  -0.00029   0.00008  -0.00154  -0.00147   1.91125
   A42        1.90227   0.00001   0.00032  -0.00036  -0.00005   1.90222
   A43        2.26860   0.00023  -0.00054   0.00011  -0.00043   2.26817
   A44        1.84757   0.00013   0.00031   0.00032   0.00063   1.84819
   A45        2.16702  -0.00036   0.00024  -0.00043  -0.00019   2.16682
   A46        1.97908  -0.00041   0.00088  -0.00193  -0.00105   1.97803
   A47        2.11115   0.00077   0.00099   0.00721   0.00820   2.11935
   A48        2.19179  -0.00036  -0.00178  -0.00510  -0.00689   2.18490
   A49        1.92453  -0.00035   0.00051  -0.00131  -0.00080   1.92373
   A50        2.27086   0.00064  -0.00059   0.00185   0.00126   2.27212
   A51        2.08778  -0.00029   0.00008  -0.00053  -0.00045   2.08733
   A52        2.07024  -0.00002   0.00162   0.00240   0.00402   2.07426
   A53        2.23864  -0.00058  -0.00105  -0.00383  -0.00489   2.23375
   A54        1.97429   0.00060  -0.00057   0.00146   0.00088   1.97518
   A55        2.22001   0.00008  -0.00016  -0.00028  -0.00043   2.21958
   A56        2.03200   0.00004   0.00236   0.00293   0.00529   2.03729
   A57        2.03118  -0.00012  -0.00221  -0.00265  -0.00486   2.02632
    D1       -2.09357  -0.00047   0.01589   0.01387   0.02982  -2.06375
    D2        0.08883  -0.00017   0.01282   0.01338   0.02631   0.11515
    D3        2.14834  -0.00040   0.01876   0.01888   0.03750   2.18584
    D4       -0.17443   0.00033   0.00580   0.06735   0.07276  -0.10167
    D5        1.96367   0.00048   0.00885   0.08025   0.08905   2.05272
    D6       -2.26957   0.00073   0.00663   0.07669   0.08344  -2.18614
    D7       -2.56511   0.00005   0.01910   0.08529   0.10613  -2.45898
    D8       -0.54945   0.00028   0.02338   0.08976   0.11157  -0.43788
    D9        1.60327   0.00024   0.02455   0.09760   0.12197   1.72524
   D10       -3.05806  -0.00010   0.00557   0.01409   0.02162  -3.03643
   D11       -1.03790  -0.00010   0.00751   0.02365   0.02922  -1.00868
   D12        1.12256   0.00020   0.00575   0.02244   0.02816   1.15072
   D13       -3.06287   0.00005   0.00693   0.03997   0.04691  -3.01596
   D14       -0.95192   0.00049   0.00801   0.04812   0.05612  -0.89580
   D15        1.14989   0.00018   0.00817   0.04331   0.05148   1.20136
   D16       -2.54622  -0.00020  -0.01251  -0.17983  -0.19305  -2.73927
   D17        1.61901  -0.00055  -0.01034  -0.18492  -0.19462   1.42440
   D18       -0.52539  -0.00011  -0.01447  -0.18024  -0.19466  -0.72004
   D19        0.55891  -0.00031  -0.01147  -0.18682  -0.19899   0.35992
   D20       -1.55904  -0.00065  -0.00930  -0.19191  -0.20056  -1.75960
   D21        2.57974  -0.00021  -0.01343  -0.18723  -0.20060   2.37914
   D22       -0.01212   0.00000  -0.00071  -0.00474  -0.00543  -0.01754
   D23        3.13252   0.00001  -0.00102  -0.00577  -0.00676   3.12577
   D24       -3.12417   0.00006  -0.00160   0.00073  -0.00089  -3.12506
   D25        0.02047   0.00007  -0.00191  -0.00030  -0.00222   0.01825
   D26       -3.12895   0.00004   0.00124   0.00521   0.00648  -3.12247
   D27       -0.03625   0.00002   0.00296   0.00890   0.01191  -0.02434
   D28       -0.01808  -0.00009   0.00211  -0.00091   0.00120  -0.01688
   D29        3.07462  -0.00011   0.00383   0.00278   0.00663   3.08125
   D30        0.00709   0.00008  -0.00131   0.00178   0.00047   0.00756
   D31       -3.08295   0.00006  -0.00323  -0.00252  -0.00570  -3.08865
   D32        0.00659  -0.00003   0.00003  -0.00195  -0.00192   0.00467
   D33       -3.14086  -0.00004   0.00032  -0.00167  -0.00135   3.14097
   D34       -3.13447  -0.00001  -0.00059  -0.00284  -0.00342  -3.13789
   D35        0.00359  -0.00002  -0.00023  -0.00164  -0.00188   0.00171
   D36        0.00414   0.00002  -0.00048   0.00036  -0.00012   0.00402
   D37       -3.13712   0.00000  -0.00033  -0.00031  -0.00063  -3.13775
   D38        3.13631   0.00007  -0.00059   0.00382   0.00325   3.13955
   D39       -0.00054  -0.00003  -0.00020  -0.00356  -0.00376  -0.00430
   D40       -0.01067   0.00007  -0.00013   0.00488   0.00477  -0.00590
   D41        3.13566  -0.00003   0.00026  -0.00249  -0.00223   3.13343
   D42       -0.00579   0.00001   0.00073   0.00243   0.00316  -0.00263
   D43        3.13548   0.00003   0.00057   0.00309   0.00366   3.13914
   D44        3.14131   0.00000   0.00026   0.00133   0.00159  -3.14028
   D45       -0.00061   0.00003   0.00010   0.00199   0.00210   0.00148
   D46        2.15715  -0.00012  -0.01966  -0.07683  -0.09665   2.06050
   D47       -1.98460   0.00017  -0.02295  -0.07353  -0.09670  -2.08130
   D48        0.14115  -0.00019  -0.02242  -0.08253  -0.10497   0.03618
   D49        0.03133   0.00001  -0.02572  -0.08639  -0.11213  -0.08080
   D50        2.17276   0.00031  -0.02901  -0.08309  -0.11218   2.06058
   D51       -1.98467  -0.00005  -0.02848  -0.09209  -0.12046  -2.10513
   D52       -2.05878   0.00001  -0.02900  -0.09634  -0.12493  -2.18371
   D53        0.08265   0.00031  -0.03229  -0.09304  -0.12498  -0.04233
   D54        2.20840  -0.00005  -0.03177  -0.10204  -0.13325   2.07515
   D55       -0.06020   0.00042   0.02148   0.12123   0.14278   0.08258
   D56       -2.15427   0.00059   0.02389   0.12291   0.14692  -2.00735
   D57        2.02030   0.00040   0.02125   0.12039   0.14228   2.16258
   D58        1.96614  -0.00008   0.02575   0.11962   0.14529   2.11143
   D59       -0.12792   0.00009   0.02816   0.12130   0.14942   0.02150
   D60       -2.23654  -0.00009   0.02552   0.11878   0.14479  -2.09175
   D61       -2.19761   0.00004   0.02593   0.12337   0.14876  -2.04885
   D62        1.99152   0.00021   0.02834   0.12504   0.15289   2.14441
   D63       -0.11711   0.00003   0.02569   0.12253   0.14826   0.03115
   D64       -1.85652   0.00018  -0.02408  -0.12471  -0.14827  -2.00479
   D65        2.29442  -0.00015  -0.02397  -0.13299  -0.15672   2.13770
   D66        0.15564  -0.00011  -0.02527  -0.13140  -0.15667  -0.00103
   D67        0.18502  -0.00020  -0.02207  -0.11849  -0.14033   0.04469
   D68       -1.94722  -0.00053  -0.02196  -0.12678  -0.14878  -2.09601
   D69        2.19718  -0.00049  -0.02327  -0.12519  -0.14873   2.04845
   D70        2.28943  -0.00022  -0.02087  -0.12345  -0.14449   2.14494
   D71        0.15719  -0.00055  -0.02076  -0.13174  -0.15294   0.00425
   D72       -1.98159  -0.00050  -0.02206  -0.13015  -0.15289  -2.13448
   D73        1.29870   0.00012   0.00921   0.04619   0.05622   1.35491
   D74       -0.81144   0.00004   0.00925   0.04471   0.05477  -0.75667
   D75       -2.91307   0.00006   0.00764   0.04134   0.04980  -2.86328
   D76       -2.87626   0.00020   0.01026   0.05740   0.06691  -2.80935
   D77        1.29678   0.00012   0.01030   0.05591   0.06547   1.36225
   D78       -0.80485   0.00015   0.00869   0.05255   0.06049  -0.74436
   D79       -0.70555  -0.00005   0.01164   0.05164   0.06321  -0.64234
   D80       -2.81569  -0.00013   0.01168   0.05016   0.06177  -2.75392
   D81        1.36586  -0.00010   0.01007   0.04680   0.05679   1.42265
   D82       -0.01751  -0.00002   0.00123   0.00145   0.00268  -0.01483
   D83        3.12923  -0.00001   0.00098   0.00120   0.00217   3.13140
   D84        3.12690  -0.00001   0.00095   0.00049   0.00145   3.12835
   D85       -0.00954   0.00000   0.00069   0.00024   0.00094  -0.00860
   D86        0.01897  -0.00007  -0.00032  -0.00627  -0.00657   0.01240
   D87       -3.12792   0.00004  -0.00075   0.00200   0.00125  -3.12667
   D88       -3.12894  -0.00008   0.00000  -0.00597  -0.00596  -3.13489
   D89        0.00735   0.00003  -0.00043   0.00229   0.00186   0.00921
         Item               Value     Threshold  Converged?
 Maximum Force            0.005204     0.000450     NO 
 RMS     Force            0.000684     0.000300     NO 
 Maximum Displacement     0.770288     0.001800     NO 
 RMS     Displacement     0.172138     0.001200     NO 
 Predicted change in Energy=-6.607087D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.065943    0.332982    1.084855
      2          8           0        1.541774   -2.736737   -0.117295
      3          8           0        3.950568   -1.909542   -0.593160
      4          8           0        4.111198    2.431530    0.606349
      5          8           0       -4.569716    1.476746   -0.667475
      6          7           0       -0.140672    0.229534    0.254567
      7          7           0       -1.508822    1.989454   -0.340711
      8          7           0       -1.923303   -1.557118    0.452256
      9          7           0       -4.130479   -0.691661   -0.067066
     10          6           0        1.612422   -1.394405   -0.550389
     11          6           0        1.031140   -0.537055    0.619290
     12          6           0        3.033082   -0.846233   -0.781513
     13          6           0        3.233839    0.264664    0.261037
     14          6           0        3.517624    1.618578   -0.389986
     15          6           0       -1.447467   -0.271774    0.202432
     16          6           0       -0.247314    1.601605   -0.070728
     17          6           0       -2.281298    0.839099   -0.182047
     18          6           0       -3.716412    0.641158   -0.339260
     19          6           0       -3.232319   -1.680843    0.303133
     20          1           0        0.998685   -1.313703   -1.487090
     21          1           0        0.750645   -1.200197    1.497393
     22          1           0        3.137372   -0.453843   -1.830385
     23          1           0        4.071447    0.020658    0.976383
     24          1           0        2.580114    2.090889   -0.780258
     25          1           0        4.240060    1.482058   -1.240710
     26          1           0        2.338021   -3.204074   -0.405907
     27          1           0        4.839323   -1.536788   -0.645247
     28          1           0        0.625435    2.262333   -0.051743
     29          1           0        4.186307    3.319175    0.234925
     30          1           0       -3.664580   -2.687367    0.494556
     31          1           0       -5.100020   -0.905322   -0.145908
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.338128   0.000000
     3  O    3.375864   2.590943   0.000000
     4  O    2.969164   5.816922   4.506609   0.000000
     5  O    6.957790   7.443551   9.168844   8.825673   0.000000
     6  N    2.359922   3.430405   4.693882   4.801139   4.692774
     7  N    4.189879   5.629649   6.713482   5.716378   3.120692
     8  N    4.459456   3.704409   5.976575   7.235209   4.178712
     9  N    6.385332   6.029868   8.189219   8.839290   2.292468
    10  C    2.421481   1.412238   2.394602   4.713778   6.817335
    11  C    1.429872   2.375270   3.446275   4.277782   6.089396
    12  C    2.410236   2.497837   1.416997   3.719170   7.950583
    13  C    1.430847   3.466212   2.443465   2.363114   7.951525
    14  C    2.436245   4.790315   3.560386   1.416299   8.093343
    15  C    3.672663   3.887652   5.696844   6.194333   3.682730
    16  C    2.880266   4.692997   5.497572   4.488188   4.365187
    17  C    4.556281   5.235139   6.823502   6.634863   2.424684
    18  C    5.963112   6.253636   8.084127   8.085238   1.238572
    19  C    5.721728   4.907509   7.242203   8.422042   3.563858
    20  H    3.235045   2.048490   3.141296   5.300659   6.282155
    21  H    2.061756   2.365177   3.887556   5.027595   6.337106
    22  H    3.204010   3.269895   2.076312   3.900177   8.029865
    23  H    2.032574   3.898539   2.490732   2.439428   8.915838
    24  H    2.614049   4.982333   4.232800   2.093546   7.177044
    25  H    3.384584   5.132353   3.464979   2.080800   8.828408
    26  H    3.848008   0.967320   2.076339   5.994068   8.348372
    27  H    3.765757   3.548583   0.965165   4.224240   9.879874
    28  H    2.662576   5.082782   5.362292   3.551374   5.290168
    29  H    3.759743   6.617529   5.299130   0.965148   8.993154
    30  H    6.504603   5.242416   7.731663   9.310120   4.416947
    31  H    7.375582   6.889727   9.117107   9.825834   2.495497
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.307273   0.000000
     8  N    2.531596   3.657700   0.000000
     9  N    4.107384   3.759833   2.427001   0.000000
    10  C    2.521601   4.608323   3.678739   5.805890   0.000000
    11  C    1.447006   3.708943   3.130042   5.209347   1.562398
    12  C    3.507627   5.372553   5.156868   7.200759   1.540190
    13  C    3.374700   5.082306   5.472802   7.433396   2.457623
    14  C    3.965857   5.040351   6.355950   7.995934   3.568416
    15  C    1.400622   2.326354   1.393177   2.729008   3.345140
    16  C    1.414131   1.347116   3.613860   4.509773   3.558760
    17  C    2.268144   1.394708   2.504468   2.403314   4.503918
    18  C    3.648010   2.586766   2.945192   1.421952   5.708289
    19  C    3.634582   4.105614   1.323280   1.386441   4.927684
    20  H    2.590962   4.302630   3.515441   5.358332   1.122762
    21  H    2.093608   4.319455   2.893043   5.150874   2.230199
    22  H    3.944566   5.456734   5.660220   7.482480   2.201935
    23  H    4.278621   6.062203   6.221022   8.298661   3.221838
    24  H    3.455166   4.113743   5.925184   7.299539   3.624436
    25  H    4.795361   5.840984   7.077413   8.727452   3.956648
    26  H    4.286001   6.463373   4.648417   6.947554   1.955062
    27  H    5.360029   7.268155   6.851134   9.028060   3.231433
    28  H    2.193858   2.170949   4.619338   5.598664   3.820278
    29  H    5.316861   5.876565   7.820025   9.238340   5.427655
    30  H    4.580812   5.217051   2.076367   2.124929   5.532668
    31  H    5.103275   4.616750   3.297601   0.995931   6.742380
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.462846   0.000000
    13  C    2.371282   1.536654   0.000000
    14  C    3.442092   2.542316   1.528872   0.000000
    15  C    2.527378   4.623145   4.712306   5.345701   0.000000
    16  C    2.585428   4.154290   3.743782   3.778488   2.241547
    17  C    3.675348   5.607346   5.562646   5.854769   1.441227
    18  C    4.984601   6.925575   6.986279   7.299945   2.504992
    19  C    4.425527   6.413133   6.752627   7.545087   2.276250
    20  H    2.245233   2.203437   3.247014   4.018328   3.150200
    21  H    1.135562   3.244722   3.136981   4.377656   2.714883
    22  H    3.231724   1.124713   2.213505   2.552306   5.018589
    23  H    3.111595   2.218085   1.128205   2.174174   5.580585
    24  H    3.356209   2.971846   2.201533   1.119962   4.771714
    25  H    4.222983   2.662443   2.179398   1.124403   6.124259
    26  H    3.141967   2.486685   3.644097   4.964845   4.826839
    27  H    4.135309   1.938541   2.577626   3.430507   6.468582
    28  H    2.907138   3.999063   3.300346   2.982212   3.283782
    29  H    4.997331   4.440011   3.199674   1.931238   6.680971
    30  H    5.166158   7.062351   7.507143   8.420667   3.291811
    31  H    6.189691   8.158115   8.425419   8.982953   3.723422
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.175063   0.000000
    18  C    3.609600   1.457206   0.000000
    19  C    4.452471   2.736778   2.457378   0.000000
    20  H    3.472408   4.134729   5.231743   4.608806   0.000000
    21  H    3.362294   4.021433   5.168992   4.185843   2.996923
    22  H    4.333285   5.809535   7.099072   6.828645   2.330492
    23  H    4.716729   6.509161   7.922543   7.529500   4.158255
    24  H    2.955871   5.055507   6.476297   7.013136   3.819918
    25  H    4.638931   6.637942   8.051408   8.259773   4.287598
    26  H    5.467253   6.142920   7.172615   5.818217   2.556614
    27  H    6.004453   7.520813   8.833893   8.128443   3.938142
    28  H    1.094811   3.239085   4.643545   5.527825   3.871378
    29  H    4.764500   6.939348   8.363876   8.946555   5.881311
    30  H    5.512943   3.848016   3.431766   1.112017   5.249754
    31  H    5.462518   3.315043   2.084073   2.071564   6.257776
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.162646   0.000000
    23  H    3.576264   2.995929   0.000000
    24  H    4.400670   2.808729   3.097696   0.000000
    25  H    5.183408   2.304637   2.660756   1.827051   0.000000
    26  H    3.187137   3.198729   3.913360   5.313697   5.125864
    27  H    4.628336   2.339650   2.375911   4.275780   3.134825
    28  H    3.795340   4.104997   4.237587   2.093058   3.884325
    29  H    5.815696   4.427350   3.382775   2.262552   2.356986
    30  H    4.765666   7.527319   8.210461   7.965744   9.103768
    31  H    6.084215   8.419972   9.286161   8.268261   9.702334
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.015566   0.000000
    28  H    5.739336   5.704596   0.000000
    29  H    6.810257   4.978103   3.725440   0.000000
    30  H    6.091719   8.656752   6.572838   9.888498   0.000000
    31  H    7.789500   9.971892   6.543985  10.209176   2.376208
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.855024   -0.395719    1.088179
      2          8           0       -1.336058    2.700599   -0.046099
      3          8           0       -3.734630    1.869477   -0.564825
      4          8           0       -3.882535   -2.495788    0.545179
      5          8           0        4.805844   -1.466024   -0.614205
      6          7           0        0.359789   -0.262948    0.284309
      7          7           0        1.744683   -2.002659   -0.331307
      8          7           0        2.129576    1.529472    0.537414
      9          7           0        4.347320    0.687272    0.024920
     10          6           0       -1.394077    1.366910   -0.506887
     11          6           0       -0.820413    0.489428    0.651570
     12          6           0       -2.808886    0.815436   -0.764518
     13          6           0       -3.014328   -0.317424    0.253189
     14          6           0       -3.283043   -1.659503   -0.428034
     15          6           0        1.664082    0.246748    0.256567
     16          6           0        0.478057   -1.627537   -0.067369
     17          6           0        2.508579   -0.851362   -0.141072
     18          6           0        3.944112   -0.642113   -0.278572
     19          6           0        3.439374    1.663640    0.405129
     20          1           0       -0.769781    1.308647   -1.438260
     21          1           0       -0.553356    1.136280    1.545865
     22          1           0       -2.899507    0.443729   -1.822157
     23          1           0       -3.861051   -0.092697    0.964108
     24          1           0       -2.338590   -2.118484   -0.817469
     25          1           0       -3.997034   -1.509941   -1.283680
     26          1           0       -2.131888    3.169127   -0.333924
     27          1           0       -4.620549    1.492795   -0.634120
     28          1           0       -0.390922   -2.293474   -0.071236
     29          1           0       -3.948371   -3.376161    0.155154
     30          1           0        3.863578    2.668537    0.621499
     31          1           0        5.316376    0.908002   -0.039001
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7487254      0.2196378      0.1789162
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       858.7683910966 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.204201527193     A.U. after   17 cycles
             Convg  =    0.4656D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000865772    0.003320533    0.001191360
      2        8           0.001623943    0.000601482    0.000316351
      3        8          -0.000667395    0.000210562   -0.000725168
      4        8           0.000662940    0.000049889   -0.000326628
      5        8          -0.000316885    0.000130731   -0.000304135
      6        7          -0.002300043    0.000409932   -0.000331786
      7        7          -0.000315000   -0.000285676    0.000058609
      8        7          -0.000687848   -0.000159422   -0.000012974
      9        7          -0.000532519   -0.000081596   -0.000312596
     10        6          -0.000852114   -0.005994966   -0.000041165
     11        6          -0.002794599    0.000407307    0.001646855
     12        6           0.003115123   -0.001672513   -0.001667621
     13        6           0.001151002    0.000889375    0.001192301
     14        6           0.000051372    0.000823220    0.000174620
     15        6           0.001206324   -0.001034386   -0.000011453
     16        6           0.000267908    0.000171839    0.000335124
     17        6          -0.001027823    0.001564125   -0.000801788
     18        6           0.001559357   -0.000839493    0.001129662
     19        6           0.000330055    0.001141343   -0.000202039
     20        1           0.000307682    0.001299013   -0.001292237
     21        1           0.000853174   -0.000083087   -0.000746324
     22        1          -0.000410682    0.000460204    0.000393150
     23        1           0.000402492   -0.000654234   -0.000128853
     24        1          -0.001248384   -0.000286576    0.000272268
     25        1           0.000107277   -0.000324029   -0.000134310
     26        1          -0.000854577    0.000213914    0.000085414
     27        1          -0.000264327    0.000297139   -0.000145049
     28        1           0.001132260   -0.000076374    0.000080623
     29        1          -0.000424204   -0.000273673    0.000121930
     30        1           0.000255920   -0.000187881    0.000096391
     31        1           0.000535343   -0.000036702    0.000089468
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005994966 RMS     0.001112055

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003166491 RMS     0.000672103
 Search for a local minimum.
 Step number   8 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    7    8
 DE= -8.52D-04 DEPred=-6.61D-04 R= 1.29D+00
 SS=  1.41D+00  RLast= 9.25D-01 DXNew= 4.0363D+00 2.7747D+00
 Trust test= 1.29D+00 RLast= 9.25D-01 DXMaxT set to 2.77D+00
     Eigenvalues ---    0.00050   0.00297   0.00478   0.00966   0.01249
     Eigenvalues ---    0.01321   0.01381   0.01476   0.01612   0.01684
     Eigenvalues ---    0.01686   0.01984   0.02106   0.02123   0.02221
     Eigenvalues ---    0.02273   0.02382   0.02493   0.03166   0.03737
     Eigenvalues ---    0.04471   0.04842   0.05134   0.05499   0.05599
     Eigenvalues ---    0.05920   0.05981   0.06359   0.06793   0.06991
     Eigenvalues ---    0.07642   0.08418   0.10830   0.11295   0.13588
     Eigenvalues ---    0.13991   0.15215   0.15974   0.16000   0.16010
     Eigenvalues ---    0.16156   0.16332   0.16778   0.18633   0.18938
     Eigenvalues ---    0.21381   0.22205   0.22352   0.24254   0.24362
     Eigenvalues ---    0.24820   0.25015   0.25446   0.27423   0.28196
     Eigenvalues ---    0.30060   0.30876   0.33458   0.33585   0.34021
     Eigenvalues ---    0.34121   0.34213   0.34313   0.34407   0.35325
     Eigenvalues ---    0.36194   0.37353   0.38729   0.39598   0.41407
     Eigenvalues ---    0.41881   0.42955   0.44199   0.44930   0.45990
     Eigenvalues ---    0.47325   0.50033   0.51444   0.52559   0.52856
     Eigenvalues ---    0.52910   0.53158   0.56382   0.58327   0.63082
     Eigenvalues ---    0.85100   0.985961000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6
 RFO step:  Lambda=-1.80334175D-04.
 DIIS coeffs:      1.27653      0.13877     -0.41530
 Iteration  1 RMS(Cart)=  0.21190410 RMS(Int)=  0.02619065
 Iteration  2 RMS(Cart)=  0.10025843 RMS(Int)=  0.00274638
 Iteration  3 RMS(Cart)=  0.00385010 RMS(Int)=  0.00202020
 Iteration  4 RMS(Cart)=  0.00000359 RMS(Int)=  0.00202019
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00202019
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70207   0.00168  -0.00603   0.00264  -0.00054   2.70153
    R2        2.70391   0.00141  -0.00023   0.00556   0.00815   2.71206
    R3        2.66874  -0.00069   0.00420  -0.00818  -0.00398   2.66477
    R4        1.82797  -0.00083   0.00024  -0.00339  -0.00315   1.82482
    R5        2.67774  -0.00110   0.00334  -0.00399  -0.00064   2.67709
    R6        1.82390  -0.00012  -0.00033  -0.00111  -0.00144   1.82246
    R7        2.67642  -0.00017   0.00209  -0.00056   0.00153   2.67795
    R8        1.82387  -0.00033  -0.00004  -0.00143  -0.00147   1.82239
    R9        2.34056   0.00039  -0.00036   0.00185   0.00149   2.34205
   R10        2.73444   0.00034   0.00316   0.00106   0.00422   2.73866
   R11        2.64679  -0.00134   0.00275  -0.00262   0.00013   2.64692
   R12        2.67232  -0.00031  -0.00306  -0.00320  -0.00626   2.66606
   R13        2.54568   0.00019   0.00272   0.00181   0.00454   2.55022
   R14        2.63562  -0.00008  -0.00100  -0.00021  -0.00121   2.63441
   R15        2.63272  -0.00039   0.00146   0.00055   0.00201   2.63473
   R16        2.50064  -0.00090  -0.00116  -0.00211  -0.00327   2.49737
   R17        2.68710  -0.00029  -0.00357   0.00015  -0.00342   2.68369
   R18        2.61999  -0.00052   0.00235   0.00150   0.00386   2.62385
   R19        1.88204  -0.00052   0.00005  -0.00184  -0.00179   1.88025
   R20        2.95250   0.00317  -0.00325   0.00958   0.00538   2.95789
   R21        2.91054   0.00150  -0.00175  -0.00502  -0.01013   2.90041
   R22        2.12171   0.00100   0.00160   0.00570   0.00730   2.12902
   R23        2.14590  -0.00074   0.00253  -0.00236   0.00017   2.14607
   R24        2.90386   0.00227  -0.00180   0.00694   0.00418   2.90803
   R25        2.12540  -0.00024   0.00085  -0.00142  -0.00058   2.12482
   R26        2.88915  -0.00021  -0.00284   0.00032  -0.00252   2.88663
   R27        2.13200   0.00036   0.00220   0.00466   0.00686   2.13886
   R28        2.11642   0.00083  -0.00026   0.00119   0.00093   2.11735
   R29        2.12481   0.00021   0.00072   0.00178   0.00250   2.12731
   R30        2.72352   0.00099  -0.00233   0.00220  -0.00014   2.72339
   R31        2.06889   0.00086   0.00024   0.00308   0.00332   2.07221
   R32        2.75372  -0.00095   0.00366  -0.00110   0.00256   2.75628
   R33        2.10141   0.00009  -0.00072   0.00116   0.00044   2.10185
    A1        1.95432  -0.00109   0.00277  -0.00866  -0.01311   1.94121
    A2        1.90343   0.00027   0.00921   0.00137   0.01058   1.91401
    A3        1.87470  -0.00072   0.00153  -0.00560  -0.00408   1.87062
    A4        1.86481  -0.00029   0.00050  -0.00061  -0.00011   1.86470
    A5        2.18381   0.00183  -0.00397  -0.00025  -0.00423   2.17958
    A6        2.25631  -0.00269   0.00522  -0.00438   0.00083   2.25714
    A7        1.84248   0.00086  -0.00125   0.00441   0.00315   1.84563
    A8        1.83216  -0.00028  -0.00105   0.00082  -0.00023   1.83192
    A9        1.98659  -0.00023  -0.00026  -0.00043  -0.00069   1.98590
   A10        2.13083  -0.00012   0.00100  -0.00242  -0.00142   2.12941
   A11        2.05942   0.00021   0.00074   0.00324   0.00398   2.06340
   A12        2.09292  -0.00009  -0.00173  -0.00083  -0.00257   2.09036
   A13        1.84770   0.00038   0.00057  -0.00251   0.00195   1.84965
   A14        2.01580   0.00040   0.01124   0.00520   0.01924   2.03503
   A15        1.87216   0.00064  -0.01754   0.00884  -0.01125   1.86091
   A16        1.83404  -0.00041   0.00174  -0.00561  -0.01538   1.81866
   A17        1.96250  -0.00009  -0.00337   0.00101   0.00123   1.96373
   A18        1.93203  -0.00089   0.00788  -0.00699   0.00452   1.93655
   A19        1.92387  -0.00184  -0.00289  -0.00987  -0.01072   1.91315
   A20        1.88431   0.00070   0.00154   0.00381  -0.00044   1.88386
   A21        1.85701   0.00023   0.00056   0.00234   0.00457   1.86157
   A22        1.98592   0.00072  -0.00405   0.00394   0.00198   1.98789
   A23        1.87995   0.00101  -0.00470   0.00784   0.00203   1.88198
   A24        1.92875  -0.00088   0.01001  -0.00836   0.00265   1.93140
   A25        1.88622   0.00034   0.00574   0.00618   0.01585   1.90206
   A26        1.94734   0.00048  -0.00939   0.00951   0.00424   1.95159
   A27        1.90257  -0.00012  -0.00151   0.00067  -0.00319   1.89938
   A28        1.85042  -0.00032   0.00569   0.00186  -0.00451   1.84592
   A29        1.92799  -0.00025  -0.00383  -0.01220  -0.01239   1.91559
   A30        1.94806  -0.00012   0.00349  -0.00592   0.00022   1.94828
   A31        1.89495   0.00110   0.00062   0.00459  -0.00018   1.89477
   A32        1.93306  -0.00150  -0.00315  -0.01080  -0.01194   1.92112
   A33        1.82477   0.00037  -0.00252   0.01061   0.00952   1.83429
   A34        1.95579  -0.00024   0.00883  -0.00185   0.00958   1.96537
   A35        1.95069  -0.00069  -0.00278  -0.00934  -0.01162   1.93907
   A36        1.90045   0.00097  -0.00180   0.00729   0.00427   1.90472
   A37        1.86142   0.00058  -0.00333   0.00454   0.00121   1.86263
   A38        1.93253   0.00035  -0.00067   0.00234   0.00169   1.93423
   A39        1.90993  -0.00015  -0.00189  -0.00181  -0.00372   1.90621
   A40        1.94600  -0.00127   0.00555  -0.00718  -0.00163   1.94437
   A41        1.91125  -0.00004  -0.00028  -0.00057  -0.00088   1.91037
   A42        1.90222   0.00052   0.00050   0.00266   0.00315   1.90537
   A43        2.26817   0.00032  -0.00100   0.00105   0.00006   2.26823
   A44        1.84819  -0.00055   0.00067  -0.00231  -0.00164   1.84655
   A45        2.16682   0.00023   0.00033   0.00126   0.00158   2.16840
   A46        1.97803  -0.00020   0.00112  -0.00270  -0.00159   1.97644
   A47        2.11935  -0.00066   0.00387  -0.00025   0.00360   2.12295
   A48        2.18490   0.00086  -0.00478   0.00305  -0.00175   2.18316
   A49        1.92373   0.00017   0.00061  -0.00023   0.00037   1.92410
   A50        2.27212   0.00048  -0.00060   0.00316   0.00256   2.27468
   A51        2.08733  -0.00066   0.00000  -0.00295  -0.00295   2.08438
   A52        2.07426  -0.00034   0.00373  -0.00151   0.00222   2.07647
   A53        2.23375  -0.00008  -0.00305  -0.00172  -0.00479   2.22896
   A54        1.97518   0.00042  -0.00068   0.00325   0.00256   1.97774
   A55        2.21958   0.00035  -0.00037   0.00132   0.00095   2.22052
   A56        2.03729  -0.00051   0.00528  -0.00347   0.00181   2.03910
   A57        2.02632   0.00016  -0.00490   0.00215  -0.00276   2.02356
    D1       -2.06375   0.00004   0.03387   0.04809   0.08208  -1.98167
    D2        0.11515   0.00022   0.02795   0.04915   0.07733   0.19248
    D3        2.18584  -0.00033   0.04064   0.04257   0.08265   2.26849
    D4       -0.10167  -0.00001   0.02947   0.03716   0.06544  -0.03623
    D5        2.05272  -0.00055   0.03889   0.03089   0.06952   2.12224
    D6       -2.18614   0.00006   0.03376   0.04014   0.07398  -2.11216
    D7       -2.45898   0.00000   0.06015   0.08035   0.14563  -2.31335
    D8       -0.43788  -0.00004   0.06857   0.07458   0.13845  -0.29943
    D9        1.72524  -0.00042   0.07333   0.07598   0.14889   1.87413
   D10       -3.03643  -0.00014   0.01496   0.00611   0.02614  -3.01030
   D11       -1.00868  -0.00005   0.02020   0.01739   0.03274  -0.97594
   D12        1.15072   0.00003   0.01706   0.01680   0.03365   1.18436
   D13       -3.01596   0.00061   0.02415   0.05504   0.07920  -2.93677
   D14       -0.89580  -0.00037   0.02844   0.05051   0.07896  -0.81684
   D15        1.20136   0.00040   0.02742   0.05412   0.08153   1.28289
   D16       -2.73927  -0.00008  -0.07356  -0.23935  -0.31524  -3.05451
   D17        1.42440  -0.00013  -0.07050  -0.23974  -0.30814   1.11626
   D18       -0.72004  -0.00022  -0.07717  -0.23740  -0.31436  -1.03441
   D19        0.35992  -0.00005  -0.07353  -0.24726  -0.32310   0.03682
   D20       -1.75960  -0.00010  -0.07046  -0.24765  -0.31600  -2.07560
   D21        2.37914  -0.00019  -0.07714  -0.24531  -0.32222   2.05692
   D22       -0.01754  -0.00004  -0.00265  -0.00461  -0.00726  -0.02480
   D23        3.12577  -0.00010  -0.00352  -0.00642  -0.00991   3.11585
   D24       -3.12506   0.00002  -0.00283   0.00191  -0.00094  -3.12600
   D25        0.01825  -0.00004  -0.00370   0.00010  -0.00359   0.01466
   D26       -3.12247  -0.00003   0.00379   0.00512   0.00892  -3.11356
   D27       -0.02434   0.00005   0.00807   0.00784   0.01595  -0.00839
   D28       -0.01688   0.00003   0.00373  -0.00165   0.00208  -0.01480
   D29        3.08125   0.00011   0.00801   0.00108   0.00912   3.09036
   D30        0.00756  -0.00002  -0.00198   0.00244   0.00046   0.00802
   D31       -3.08865  -0.00006  -0.00679  -0.00030  -0.00702  -3.09568
   D32        0.00467  -0.00001  -0.00048  -0.00233  -0.00282   0.00185
   D33        3.14097  -0.00005   0.00014  -0.00506  -0.00493   3.13604
   D34       -3.13789  -0.00001  -0.00190  -0.00121  -0.00310  -3.14099
   D35        0.00171   0.00005  -0.00090   0.00089  -0.00001   0.00170
   D36        0.00402  -0.00003  -0.00081  -0.00025  -0.00106   0.00296
   D37       -3.13775  -0.00004  -0.00070  -0.00163  -0.00233  -3.14008
   D38        3.13955  -0.00006  -0.00005  -0.00273  -0.00279   3.13677
   D39       -0.00430   0.00012  -0.00136   0.00604   0.00469   0.00038
   D40       -0.00590  -0.00011   0.00111  -0.00554  -0.00444  -0.01034
   D41        3.13343   0.00007  -0.00020   0.00323   0.00303   3.13646
   D42       -0.00263  -0.00006   0.00204  -0.00355  -0.00150  -0.00413
   D43        3.13914  -0.00006   0.00193  -0.00218  -0.00025   3.13889
   D44       -3.14028  -0.00002   0.00085  -0.00070   0.00016  -3.14013
   D45        0.00148  -0.00001   0.00074   0.00068   0.00142   0.00290
   D46        2.06050   0.00004  -0.05844  -0.11179  -0.17075   1.88975
   D47       -2.08130  -0.00133  -0.06375  -0.11901  -0.18347  -2.26477
   D48        0.03618  -0.00016  -0.06520  -0.11224  -0.17742  -0.14125
   D49       -0.08080  -0.00040  -0.07249  -0.11366  -0.18605  -0.26685
   D50        2.06058  -0.00176  -0.07781  -0.12088  -0.19876   1.86182
   D51       -2.10513  -0.00060  -0.07926  -0.11412  -0.19272  -2.29785
   D52       -2.18371   0.00099  -0.08133  -0.10214  -0.18246  -2.36617
   D53       -0.04233  -0.00037  -0.08664  -0.10936  -0.19518  -0.23751
   D54        2.07515   0.00079  -0.08809  -0.10259  -0.18913   1.88602
   D55        0.08258   0.00050   0.07414   0.15028   0.22473   0.30731
   D56       -2.00735  -0.00007   0.07917   0.13493   0.21393  -1.79341
   D57        2.16258   0.00041   0.07362   0.14777   0.22317   2.38575
   D58        2.11143   0.00090   0.08172   0.14624   0.22702   2.33845
   D59        0.02150   0.00034   0.08675   0.13089   0.21623   0.23773
   D60       -2.09175   0.00082   0.08120   0.14373   0.22546  -1.86629
   D61       -2.04885   0.00006   0.08296   0.14020   0.22162  -1.82723
   D62        2.14441  -0.00051   0.08799   0.12484   0.21082   2.35523
   D63        0.03115  -0.00003   0.08244   0.13769   0.22006   0.25121
   D64       -2.00479  -0.00066  -0.07984  -0.12104  -0.19975  -2.20454
   D65        2.13770   0.00063  -0.08200  -0.10936  -0.19082   1.94689
   D66       -0.00103   0.00006  -0.08409  -0.11064  -0.19478  -0.19581
   D67        0.04469  -0.00019  -0.07441  -0.10749  -0.18116  -0.13647
   D68       -2.09601   0.00111  -0.07657  -0.09582  -0.17222  -2.26823
   D69        2.04845   0.00053  -0.07866  -0.09709  -0.17619   1.87226
   D70        2.14494  -0.00076  -0.07362  -0.12450  -0.19884   1.94611
   D71        0.00425   0.00053  -0.07578  -0.11282  -0.18990  -0.18565
   D72       -2.13448  -0.00004  -0.07787  -0.11410  -0.19387  -2.32835
   D73        1.35491   0.00014   0.03040   0.08411   0.11646   1.47137
   D74       -0.75667   0.00008   0.03006   0.08254   0.11457  -0.64210
   D75       -2.86328   0.00027   0.02609   0.08421   0.11226  -2.75101
   D76       -2.80935   0.00032   0.03505   0.08108   0.11435  -2.69500
   D77        1.36225   0.00026   0.03471   0.07951   0.11246   1.47471
   D78       -0.74436   0.00045   0.03074   0.08119   0.11015  -0.63421
   D79       -0.64234  -0.00003   0.03626   0.07311   0.10917  -0.53317
   D80       -2.75392  -0.00009   0.03592   0.07154   0.10728  -2.64664
   D81        1.42265   0.00010   0.03195   0.07322   0.10498   1.52763
   D82       -0.01483   0.00003   0.00272   0.00143   0.00414  -0.01070
   D83        3.13140   0.00007   0.00217   0.00380   0.00597   3.13737
   D84        3.12835  -0.00002   0.00193  -0.00024   0.00168   3.13003
   D85       -0.00860   0.00002   0.00138   0.00213   0.00351  -0.00509
   D86        0.01240   0.00015  -0.00233   0.00736   0.00503   0.01744
   D87       -3.12667  -0.00005  -0.00087  -0.00238  -0.00324  -3.12992
   D88       -3.13489   0.00010  -0.00165   0.00443   0.00277  -3.13212
   D89        0.00921  -0.00010  -0.00019  -0.00532  -0.00551   0.00371
         Item               Value     Threshold  Converged?
 Maximum Force            0.003166     0.000450     NO 
 RMS     Force            0.000672     0.000300     NO 
 Maximum Displacement     1.079450     0.001800     NO 
 RMS     Displacement     0.287247     0.001200     NO 
 Predicted change in Energy=-6.847427D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.136276    0.396855    1.136008
      2          8           0        1.673326   -2.734980    0.393709
      3          8           0        3.811836   -1.850669   -0.914017
      4          8           0        4.347134    2.310267    0.335354
      5          8           0       -4.493891    1.496250   -0.707890
      6          7           0       -0.115744    0.288189    0.463958
      7          7           0       -1.505853    2.064313   -0.012706
      8          7           0       -1.815724   -1.573737    0.223841
      9          7           0       -4.006237   -0.720669   -0.383173
     10          6           0        1.528339   -1.491588   -0.255470
     11          6           0        1.049770   -0.484997    0.843502
     12          6           0        2.807721   -0.856081   -0.816732
     13          6           0        3.195071    0.252311    0.178022
     14          6           0        3.466548    1.589325   -0.509048
     15          6           0       -1.384156   -0.248065    0.208025
     16          6           0       -0.255855    1.685283    0.326470
     17          6           0       -2.231992    0.877159   -0.095239
     18          6           0       -3.636416    0.650066   -0.416820
     19          6           0       -3.095597   -1.721124   -0.070597
     20          1           0        0.762046   -1.639649   -1.067973
     21          1           0        0.805276   -1.031641    1.808440
     22          1           0        2.607541   -0.441024   -1.842377
     23          1           0        4.103305   -0.044054    0.784922
     24          1           0        2.518540    2.162184   -0.677968
     25          1           0        3.969518    1.406642   -1.499453
     26          1           0        2.521915   -3.129190    0.155005
     27          1           0        4.632620   -1.404346   -1.153155
     28          1           0        0.579548    2.368881    0.519477
     29          1           0        4.372640    3.215751    0.004516
     30          1           0       -3.494267   -2.759471   -0.071235
     31          1           0       -4.950640   -0.958391   -0.587098
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.251726   0.000000
     3  O    3.472962   2.658077   0.000000
     4  O    3.031515   5.710269   4.377312   0.000000
     5  O    6.969056   7.559854   8.957089   8.939502   0.000000
     6  N    2.352670   3.513583   4.679681   4.901287   4.690501
     7  N    4.167141   5.771097   6.664627   5.868483   3.119992
     8  N    4.509277   3.681143   5.748116   7.285515   4.179177
     9  N    6.425515   6.076055   7.917131   8.915249   2.293027
    10  C    2.423224   1.410135   2.403535   4.769567   6.737886
    11  C    1.429587   2.377722   3.547245   4.352508   6.088048
    12  C    2.415343   2.506448   1.416656   3.704437   7.671952
    13  C    1.435158   3.359485   2.448565   2.363723   7.839156
    14  C    2.428542   4.767623   3.480917   1.417111   7.963465
    15  C    3.697366   3.945557   5.552085   6.277655   3.681302
    16  C    2.835082   4.823379   5.530630   4.645233   4.366530
    17  C    4.563817   5.342109   6.681265   6.747156   2.423799
    18  C    5.983257   6.348926   7.872569   8.188963   1.239359
    19  C    5.771847   4.897562   6.959940   8.474145   3.565510
    20  H    3.300513   2.041249   3.060956   5.515797   6.130937
    21  H    2.065025   2.378306   4.137872   5.087542   6.387747
    22  H    3.129682   3.336926   2.073470   3.916414   7.447847
    23  H    2.046184   3.646769   2.497039   2.409231   8.860745
    24  H    2.559887   5.083807   4.222715   2.095830   7.044044
    25  H    3.365428   5.099960   3.313257   2.079820   8.500817
    26  H    3.680228   0.965652   2.107444   5.740352   8.447533
    27  H    3.836186   3.594551   0.964406   4.011921   9.586705
    28  H    2.586968   5.221262   5.505198   3.772538   5.292230
    29  H    3.771972   6.545913   5.179461   0.964368   9.059778
    30  H    6.566799   5.188525   7.410489   9.346396   4.417662
    31  H    7.418232   6.927855   8.813854   9.898668   2.499694
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.305260   0.000000
     8  N    2.532658   3.658877   0.000000
     9  N    4.107476   3.761023   2.427868   0.000000
    10  C    2.527487   4.680778   3.379237   5.589469   0.000000
    11  C    1.449239   3.709889   3.127361   5.208021   1.565245
    12  C    3.390601   5.270871   4.793127   6.829081   1.534830
    13  C    3.323334   5.041668   5.333350   7.288380   2.450937
    14  C    3.933511   5.019635   6.200361   7.822687   3.648695
    15  C    1.400692   2.326075   1.394241   2.729136   3.200594
    16  C    1.410817   1.349518   3.614545   4.511936   3.689784
    17  C    2.266736   1.394068   2.506388   2.404975   4.447103
    18  C    3.647171   2.588958   2.944600   1.420145   5.593515
    19  C    3.633539   4.106113   1.321549   1.388481   4.633319
    20  H    2.614171   4.469484   2.884098   4.904080   1.126627
    21  H    2.097108   4.271160   3.110379   5.296275   2.234747
    22  H    3.642419   5.152128   5.011743   6.778609   2.187838
    23  H    4.244265   6.045170   6.139189   8.221128   3.131808
    24  H    3.428601   4.080183   5.792772   7.139361   3.809075
    25  H    4.668542   5.711623   6.732119   8.329718   3.988306
    26  H    4.327953   6.574459   4.608609   6.979067   1.958935
    27  H    5.294024   7.142343   6.595904   8.700008   3.232647
    28  H    2.194491   2.173678   4.622658   5.602635   4.050181
    29  H    5.378411   5.990224   7.828356   9.265597   5.506059
    30  H    4.581384   5.217864   2.076185   2.125120   5.183440
    31  H    5.102440   4.618790   3.296054   0.994984   6.509335
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.446318   0.000000
    13  C    2.364066   1.538866   0.000000
    14  C    3.460205   2.551222   1.527538   0.000000
    15  C    2.526650   4.357940   4.606582   5.236365   0.000000
    16  C    2.584974   4.141370   3.739564   3.816226   2.241635
    17  C    3.675141   5.378047   5.469746   5.757758   1.441154
    18  C    4.983685   6.629881   6.868863   7.165390   2.503947
    19  C    4.421272   6.012835   6.597633   7.362951   2.275206
    20  H    2.251609   2.204969   3.324398   4.248882   2.858472
    21  H    1.135650   3.306378   3.165110   4.395745   2.822929
    22  H    3.105242   1.124408   2.215382   2.576427   4.491662
    23  H    3.085765   2.214322   1.131835   2.178933   5.521473
    24  H    3.388174   3.035261   2.199552   1.120455   4.671758
    25  H    4.194361   2.633590   2.178571   1.125725   5.857932
    26  H    3.103707   2.488570   3.447930   4.857745   4.853976
    27  H    4.203410   1.934950   2.565753   3.276685   6.276256
    28  H    2.910450   4.141328   3.381927   3.162331   3.286570
    29  H    5.043898   4.438833   3.193549   1.931324   6.721617
    30  H    5.163163   6.625233   7.340314   8.219285   3.292069
    31  H    6.186730   7.762433   8.270660   8.794657   3.722444
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.176240   0.000000
    18  C    3.612804   1.458559   0.000000
    19  C    4.452572   2.738155   2.456602   0.000000
    20  H    3.746433   4.030483   5.001327   3.985324   0.000000
    21  H    3.271683   4.061096   5.244859   4.384400   2.940287
    22  H    4.174220   5.311420   6.496899   6.107670   2.332864
    23  H    4.712013   6.462145   7.863160   7.441012   4.140429
    24  H    2.988913   4.955646   6.343358   6.853285   4.206104
    25  H    4.611444   6.380509   7.719763   7.857506   4.444540
    26  H    5.560985   6.221984   7.248090   5.795687   2.609894
    27  H    5.969278   7.310770   8.552179   7.810097   3.878655
    28  H    1.096566   3.241584   4.648154   5.530191   4.315277
    29  H    4.885587   7.007149   8.420526   8.952817   6.145041
    30  H    5.513739   3.849544   3.429952   1.112252   4.512615
    31  H    5.464853   3.316958   2.084061   2.071164   5.773226
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.114055   0.000000
    23  H    3.591645   3.049196   0.000000
    24  H    4.395226   2.853150   3.085290   0.000000
    25  H    5.186502   2.320872   2.709389   1.830579   0.000000
    26  H    3.174966   3.350090   3.523586   5.356538   5.040492
    27  H    4.853712   2.346052   2.426254   4.173161   2.908828
    28  H    3.643615   4.193648   4.278971   2.288294   4.061267
    29  H    5.832716   4.460784   3.362723   2.239079   2.386904
    30  H    5.000464   6.763446   8.113544   7.793887   8.666279
    31  H    6.234944   7.679159   9.202846   8.095363   9.273348
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.023483   0.000000
    28  H    5.842467   5.784664   0.000000
    29  H    6.611060   4.770020   3.920450   0.000000
    30  H    6.031776   8.309826   6.576086   9.879132   0.000000
    31  H    7.816787   9.610316   6.548147  10.232156   2.372978
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        1.909939   -0.464783   -1.105325
      2          8           0        1.450820    2.689547   -0.462571
      3          8           0        3.554676    1.830660    0.916370
      4          8           0        4.090638   -2.367211   -0.202328
      5          8           0       -4.765670   -1.473162    0.623017
      6          7           0       -0.355452   -0.324102   -0.486239
      7          7           0       -1.766863   -2.077920    0.010013
      8          7           0       -2.048404    1.553619   -0.336457
      9          7           0       -4.256994    0.730765    0.246285
     10          6           0        1.283834    1.466025    0.218302
     11          6           0        0.822938    0.431259   -0.861896
     12          6           0        2.546625    0.839468    0.825333
     13          6           0        2.948510   -0.299042   -0.128811
     14          6           0        3.196460   -1.617451    0.601730
     15          6           0       -1.625708    0.226487   -0.273544
     16          6           0       -0.507392   -1.715881   -0.312257
     17          6           0       -2.487077   -0.884757    0.042851
     18          6           0       -3.896703   -0.640547    0.326941
     19          6           0       -3.333427    1.716668   -0.074494
     20          1           0        0.500978    1.641583    1.009253
     21          1           0        0.602999    0.951553   -1.847098
     22          1           0        2.321518    0.454983    1.857705
     23          1           0        3.871612   -0.025311   -0.723791
     24          1           0        2.241380   -2.179822    0.765988
     25          1           0        3.678885   -1.409479    1.597355
     26          1           0        2.296492    3.085539   -0.216579
     27          1           0        4.367206    1.386646    1.186045
     28          1           0        0.327661   -2.409478   -0.467393
     29          1           0        4.103182   -3.263023    0.154561
     30          1           0       -3.725416    2.756877   -0.112085
     31          1           0       -5.204086    0.979610    0.422595
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7324880      0.2245467      0.1828112
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       860.7249026997 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.205442081260     A.U. after   18 cycles
             Convg  =    0.3321D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.001379606    0.000100838   -0.001208147
      2        8           0.001194901   -0.000434487    0.001023143
      3        8          -0.002887770   -0.000666973    0.001107803
      4        8           0.000275242   -0.000676884   -0.000525899
      5        8           0.000344626   -0.000977861    0.000312826
      6        7          -0.002808368   -0.003961013   -0.001215166
      7        7           0.000638912   -0.001117851    0.000506660
      8        7           0.000942603    0.000978363   -0.000233946
      9        7           0.001288663   -0.001792773    0.000501389
     10        6          -0.005190644   -0.004341361    0.000114355
     11        6          -0.003268850    0.001673346    0.002859857
     12        6           0.005258226   -0.000604882   -0.002465137
     13        6           0.003011506    0.000742265    0.003093735
     14        6           0.000343895    0.000521893   -0.001171995
     15        6           0.001537784   -0.000474267   -0.000172328
     16        6          -0.000813197    0.002793694   -0.000159444
     17        6          -0.001610336    0.001126555   -0.000379819
     18        6           0.001294572    0.001672418   -0.000209375
     19        6          -0.002530804    0.001449800   -0.000660037
     20        1           0.000858166    0.001338026    0.000547616
     21        1           0.001610817    0.000342256   -0.001197400
     22        1          -0.000148474    0.001312791    0.000034524
     23        1          -0.001722705    0.000317804   -0.001016535
     24        1          -0.001236381   -0.000478338    0.000732398
     25        1          -0.000245692    0.000090672    0.000459967
     26        1           0.000947415    0.001112535   -0.000756213
     27        1           0.000561355    0.000575754   -0.000103294
     28        1           0.001074967   -0.000845363   -0.000138635
     29        1          -0.000241988    0.000218500    0.000102964
     30        1           0.000356743   -0.000118133    0.000188408
     31        1          -0.000214789    0.000122676    0.000027727
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005258226 RMS     0.001552387

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.004678978 RMS     0.000883218
 Search for a local minimum.
 Step number   9 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    8    9
 DE= -1.24D-03 DEPred=-6.85D-04 R= 1.81D+00
 SS=  1.41D+00  RLast= 1.38D+00 DXNew= 4.6664D+00 4.1419D+00
 Trust test= 1.81D+00 RLast= 1.38D+00 DXMaxT set to 3.00D+00
     Eigenvalues ---    0.00027   0.00313   0.00481   0.01031   0.01260
     Eigenvalues ---    0.01322   0.01382   0.01471   0.01617   0.01684
     Eigenvalues ---    0.01695   0.01984   0.02106   0.02125   0.02242
     Eigenvalues ---    0.02272   0.02385   0.02499   0.03123   0.03804
     Eigenvalues ---    0.04475   0.04866   0.05161   0.05503   0.05559
     Eigenvalues ---    0.05923   0.06069   0.06352   0.06844   0.06961
     Eigenvalues ---    0.07716   0.08392   0.10884   0.11245   0.13552
     Eigenvalues ---    0.13744   0.15206   0.15964   0.16002   0.16083
     Eigenvalues ---    0.16132   0.16231   0.16793   0.18858   0.19664
     Eigenvalues ---    0.22175   0.22334   0.23010   0.24299   0.24524
     Eigenvalues ---    0.25003   0.25406   0.26168   0.27332   0.27361
     Eigenvalues ---    0.30174   0.31143   0.32814   0.33555   0.34065
     Eigenvalues ---    0.34176   0.34304   0.34379   0.34561   0.35646
     Eigenvalues ---    0.35918   0.37243   0.39073   0.40049   0.41451
     Eigenvalues ---    0.41609   0.43079   0.44339   0.45259   0.46013
     Eigenvalues ---    0.47320   0.50088   0.50957   0.52525   0.52878
     Eigenvalues ---    0.52909   0.53597   0.55890   0.58322   0.63727
     Eigenvalues ---    0.85098   0.988211000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6
 RFO step:  Lambda=-3.11209118D-04.
 DIIS coeffs:      1.39167     -0.68230      0.69300     -0.40237
 EnCoef did   100 forward-backward iterations
 Matrix for removal  3 Erem=-0.204201527192822     Crem= 0.000D+00
 En-DIIS coeffs:      0.78199      0.00000      0.00360      0.21441
 Iteration  1 RMS(Cart)=  0.23939671 RMS(Int)=  0.10044187
 Iteration  2 RMS(Cart)=  0.21519403 RMS(Int)=  0.04365299
 Iteration  3 RMS(Cart)=  0.16308650 RMS(Int)=  0.00811250
 Iteration  4 RMS(Cart)=  0.02797607 RMS(Int)=  0.00260344
 Iteration  5 RMS(Cart)=  0.00029725 RMS(Int)=  0.00260011
 Iteration  6 RMS(Cart)=  0.00000016 RMS(Int)=  0.00260011
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70153   0.00141   0.00381   0.00208   0.00865   2.71018
    R2        2.71206  -0.00072  -0.00165   0.01297   0.01595   2.72801
    R3        2.66477  -0.00025  -0.00100  -0.01174  -0.01274   2.65203
    R4        1.82482   0.00057   0.00066  -0.00402  -0.00336   1.82146
    R5        2.67709  -0.00165  -0.00179  -0.00541  -0.00720   2.66989
    R6        1.82246   0.00077   0.00056  -0.00063  -0.00006   1.82240
    R7        2.67795  -0.00046  -0.00154   0.00198   0.00043   2.67839
    R8        1.82239   0.00016   0.00040  -0.00232  -0.00192   1.82047
    R9        2.34205  -0.00098  -0.00024   0.00183   0.00159   2.34364
   R10        2.73866   0.00022  -0.00253   0.01234   0.00981   2.74847
   R11        2.64692  -0.00154  -0.00174  -0.00054  -0.00229   2.64464
   R12        2.66606   0.00102   0.00336  -0.01009  -0.00674   2.65932
   R13        2.55022  -0.00120  -0.00275   0.00747   0.00472   2.55494
   R14        2.63441  -0.00044   0.00085  -0.00421  -0.00335   2.63106
   R15        2.63473  -0.00107  -0.00146   0.00313   0.00166   2.63639
   R16        2.49737   0.00079   0.00144  -0.00396  -0.00252   2.49484
   R17        2.68369   0.00050   0.00281  -0.00519  -0.00238   2.68131
   R18        2.62385  -0.00188  -0.00255   0.00483   0.00228   2.62613
   R19        1.88025   0.00017   0.00042  -0.00238  -0.00196   1.87829
   R20        2.95789   0.00102   0.00112   0.00520   0.00337   2.96126
   R21        2.90041   0.00314   0.00394  -0.01370  -0.01384   2.88657
   R22        2.12902  -0.00115  -0.00276   0.00886   0.00609   2.13511
   R23        2.14607  -0.00153  -0.00156  -0.00494  -0.00650   2.13957
   R24        2.90803   0.00063   0.00028   0.00495   0.00534   2.91338
   R25        2.12482   0.00048  -0.00027   0.00097   0.00070   2.12552
   R26        2.88663  -0.00030   0.00220  -0.00592  -0.00372   2.88291
   R27        2.13886  -0.00201  -0.00301   0.00459   0.00158   2.14044
   R28        2.11735   0.00069   0.00002   0.00273   0.00275   2.12011
   R29        2.12731  -0.00053  -0.00107   0.00272   0.00165   2.12896
   R30        2.72339   0.00117   0.00142   0.00173   0.00314   2.72653
   R31        2.07221   0.00027  -0.00095   0.00659   0.00563   2.07784
   R32        2.75628  -0.00139  -0.00291   0.00391   0.00100   2.75728
   R33        2.10185  -0.00002   0.00025   0.00099   0.00124   2.10309
    A1        1.94121   0.00087   0.00150  -0.02267  -0.03051   1.91070
    A2        1.91401  -0.00276  -0.00760  -0.01047  -0.01806   1.89595
    A3        1.87062  -0.00043  -0.00005  -0.00851  -0.00856   1.86206
    A4        1.86470  -0.00005  -0.00040   0.00199   0.00160   1.86630
    A5        2.17958   0.00443   0.00377   0.01144   0.01524   2.19482
    A6        2.25714  -0.00468  -0.00363  -0.01725  -0.02084   2.23630
    A7        1.84563   0.00025  -0.00007   0.00565   0.00551   1.85114
    A8        1.83192  -0.00003   0.00053   0.00049   0.00099   1.83291
    A9        1.98590   0.00002   0.00021   0.00089   0.00107   1.98698
   A10        2.12941   0.00014  -0.00015  -0.00238  -0.00253   2.12688
   A11        2.06340  -0.00022  -0.00148   0.00667   0.00519   2.06860
   A12        2.09036   0.00008   0.00162  -0.00430  -0.00268   2.08768
   A13        1.84965   0.00158  -0.00037   0.01304   0.01690   1.86655
   A14        2.03503  -0.00189  -0.01116   0.00734  -0.00051   2.03452
   A15        1.86091   0.00109   0.01301  -0.00461   0.00498   1.86589
   A16        1.81866  -0.00054   0.00244  -0.05013  -0.06281   1.75585
   A17        1.96373  -0.00040   0.00165   0.00897   0.01647   1.98020
   A18        1.93655   0.00015  -0.00592   0.02519   0.02420   1.96075
   A19        1.91315  -0.00058   0.00379  -0.02387  -0.01704   1.89611
   A20        1.88386  -0.00033  -0.00097  -0.02035  -0.03019   1.85367
   A21        1.86157  -0.00019  -0.00144   0.00540   0.00705   1.86862
   A22        1.98789   0.00011   0.00204   0.00413   0.00826   1.99616
   A23        1.88198   0.00131   0.00256   0.02539   0.02606   1.90804
   A24        1.93140  -0.00036  -0.00628   0.00897   0.00453   1.93593
   A25        1.90206  -0.00105  -0.00698   0.01368   0.01182   1.91388
   A26        1.95159   0.00090   0.00468   0.01067   0.02120   1.97279
   A27        1.89938   0.00062   0.00146   0.01403   0.01263   1.91201
   A28        1.84592  -0.00007  -0.00249  -0.02409  -0.04059   1.80532
   A29        1.91559   0.00030   0.00537  -0.01376  -0.00503   1.91056
   A30        1.94828  -0.00074  -0.00218  -0.00162  -0.00216   1.94612
   A31        1.89477   0.00004  -0.00045  -0.01770  -0.02397   1.87080
   A32        1.92112  -0.00055   0.00429  -0.03021  -0.02331   1.89781
   A33        1.83429   0.00012  -0.00045   0.02252   0.02328   1.85757
   A34        1.96537  -0.00050  -0.00757   0.01809   0.01290   1.97827
   A35        1.93907  -0.00003   0.00458  -0.01745  -0.01263   1.92644
   A36        1.90472   0.00095   0.00017   0.02410   0.02315   1.92788
   A37        1.86263   0.00031   0.00152   0.00301   0.00454   1.86717
   A38        1.93423   0.00064   0.00019   0.00604   0.00623   1.94046
   A39        1.90621  -0.00026   0.00211  -0.00926  -0.00715   1.89906
   A40        1.94437  -0.00164  -0.00321  -0.01433  -0.01753   1.92684
   A41        1.91037   0.00044   0.00045   0.00405   0.00452   1.91489
   A42        1.90537   0.00052  -0.00094   0.01022   0.00930   1.91467
   A43        2.26823   0.00055   0.00053   0.00224   0.00279   2.27102
   A44        1.84655  -0.00040  -0.00004  -0.00307  -0.00319   1.84337
   A45        2.16840  -0.00015  -0.00050   0.00082   0.00031   2.16871
   A46        1.97644   0.00004  -0.00016  -0.00309  -0.00331   1.97313
   A47        2.12295  -0.00133  -0.00340   0.00040  -0.00300   2.11995
   A48        2.18316   0.00129   0.00336   0.00336   0.00673   2.18988
   A49        1.92410   0.00014  -0.00034   0.00046   0.00009   1.92419
   A50        2.27468   0.00002  -0.00034   0.00459   0.00426   2.27895
   A51        2.08438  -0.00016   0.00068  -0.00505  -0.00436   2.08001
   A52        2.07647  -0.00059  -0.00271   0.00305   0.00031   2.07678
   A53        2.22896   0.00045   0.00299  -0.00824  -0.00528   2.22368
   A54        1.97774   0.00013  -0.00027   0.00525   0.00495   1.98269
   A55        2.22052   0.00001   0.00002   0.00050   0.00051   2.22103
   A56        2.03910  -0.00044  -0.00352   0.00317  -0.00035   2.03875
   A57        2.02356   0.00042   0.00350  -0.00366  -0.00016   2.02340
    D1       -1.98167   0.00048  -0.03763   0.21474   0.17647  -1.80520
    D2        0.19248   0.00003  -0.03327   0.19127   0.15735   0.34983
    D3        2.26849  -0.00066  -0.04182   0.19407   0.15074   2.41923
    D4       -0.03623   0.00017  -0.03496   0.11438   0.07740   0.04116
    D5        2.12224  -0.00078  -0.04194   0.10564   0.06367   2.18591
    D6       -2.11216   0.00013  -0.03984   0.13145   0.09186  -2.02030
    D7       -2.31335   0.00069  -0.07079   0.37202   0.30841  -2.00494
    D8       -0.29943   0.00006  -0.07398   0.32251   0.24154  -0.05789
    D9        1.87413  -0.00019  -0.07949   0.35728   0.27760   2.15173
   D10       -3.01030   0.00016  -0.01505   0.08373   0.07413  -2.93617
   D11       -0.97594  -0.00005  -0.01977   0.06892   0.04402  -0.93192
   D12        1.18436   0.00005  -0.01826   0.08405   0.06549   1.24985
   D13       -2.93677   0.00084  -0.03326   0.19031   0.15704  -2.77973
   D14       -0.81684  -0.00060  -0.03612   0.17827   0.14215  -0.67469
   D15        1.28289   0.00028  -0.03580   0.18874   0.15296   1.43585
   D16       -3.05451  -0.00046   0.12123  -0.76321  -0.64577   2.58290
   D17        1.11626   0.00032   0.11822  -0.72233  -0.60047   0.51579
   D18       -1.03441  -0.00026   0.12302  -0.75545  -0.63229  -1.66670
   D19        0.03682  -0.00032   0.12337  -0.76783  -0.64825  -0.61143
   D20       -2.07560   0.00046   0.12036  -0.72696  -0.60294  -2.67854
   D21        2.05692  -0.00012   0.12516  -0.76007  -0.63477   1.42215
   D22       -0.02480  -0.00013   0.00336  -0.01527  -0.01197  -0.03677
   D23        3.11585  -0.00027   0.00449  -0.02917  -0.02476   3.09109
   D24       -3.12600  -0.00008   0.00173  -0.01092  -0.00920  -3.13520
   D25        0.01466  -0.00022   0.00286  -0.02482  -0.02199  -0.00734
   D26       -3.11356   0.00000  -0.00439   0.02738   0.02295  -3.09061
   D27       -0.00839   0.00015  -0.00854   0.04669   0.03807   0.02968
   D28       -0.01480   0.00025  -0.00247   0.02371   0.02125   0.00645
   D29        3.09036   0.00039  -0.00662   0.04302   0.03637   3.12674
   D30        0.00802  -0.00018   0.00088  -0.01145  -0.01052  -0.00250
   D31       -3.09568  -0.00026   0.00547  -0.03147  -0.02611  -3.12178
   D32        0.00185   0.00003   0.00101  -0.00522  -0.00423  -0.00238
   D33        3.13604   0.00001   0.00110  -0.00656  -0.00548   3.13057
   D34       -3.14099  -0.00026   0.00191  -0.02705  -0.02515   3.11705
   D35        0.00170  -0.00010   0.00061  -0.01086  -0.01024  -0.00855
   D36        0.00296   0.00009   0.00066   0.00458   0.00522   0.00818
   D37       -3.14008   0.00013   0.00092   0.00612   0.00703  -3.13304
   D38        3.13677   0.00006   0.00039   0.00397   0.00440   3.14117
   D39        0.00038  -0.00011  -0.00004  -0.00817  -0.00821  -0.00783
   D40       -0.01034   0.00003   0.00004   0.00223   0.00229  -0.00805
   D41        3.13646  -0.00013  -0.00039  -0.00992  -0.01033   3.12614
   D42       -0.00413   0.00002  -0.00097   0.00518   0.00422   0.00009
   D43        3.13889  -0.00003  -0.00122   0.00364   0.00242   3.14131
   D44       -3.14013   0.00005  -0.00059   0.00692   0.00633  -3.13380
   D45        0.00290   0.00000  -0.00085   0.00538   0.00453   0.00743
   D46        1.88975  -0.00161   0.07467  -0.42401  -0.34988   1.53987
   D47       -2.26477  -0.00252   0.08019  -0.46650  -0.38752  -2.65229
   D48       -0.14125  -0.00099   0.08024  -0.42358  -0.34335  -0.48460
   D49       -0.26685   0.00006   0.08642  -0.41326  -0.32591  -0.59276
   D50        1.86182  -0.00085   0.09194  -0.45574  -0.36356   1.49826
   D51       -2.29785   0.00067   0.09200  -0.41282  -0.31939  -2.61723
   D52       -2.36617   0.00044   0.09116  -0.41700  -0.32424  -2.69042
   D53       -0.23751  -0.00047   0.09668  -0.45949  -0.36189  -0.59940
   D54        1.88602   0.00105   0.09674  -0.41657  -0.31772   1.56830
   D55        0.30731   0.00003  -0.09801   0.48394   0.38630   0.69361
   D56       -1.79341  -0.00043  -0.09856   0.47768   0.37812  -1.41529
   D57        2.38575   0.00033  -0.09736   0.50109   0.40590   2.79165
   D58        2.33845   0.00062  -0.10262   0.46967   0.36509   2.70354
   D59        0.23773   0.00015  -0.10317   0.46341   0.35691   0.59464
   D60       -1.86629   0.00092  -0.10197   0.48682   0.38468  -1.48160
   D61       -1.82723  -0.00011  -0.10234   0.46352   0.35915  -1.46809
   D62        2.35523  -0.00058  -0.10289   0.45726   0.35097   2.70620
   D63        0.25121   0.00018  -0.10169   0.48068   0.37874   0.62996
   D64       -2.20454   0.00062   0.09592  -0.38255  -0.28505  -2.48959
   D65        1.94689   0.00162   0.09573  -0.34374  -0.24738   1.69951
   D66       -0.19581   0.00077   0.09767  -0.37535  -0.27766  -0.47348
   D67       -0.13647  -0.00021   0.08847  -0.37500  -0.28463  -0.42110
   D68       -2.26823   0.00079   0.08827  -0.33618  -0.24696  -2.51519
   D69        1.87226  -0.00006   0.09021  -0.36779  -0.27724   1.59501
   D70        1.94611  -0.00029   0.09223  -0.40726  -0.31569   1.63042
   D71       -0.18565   0.00071   0.09203  -0.36844  -0.27802  -0.46367
   D72       -2.32835  -0.00014   0.09397  -0.40005  -0.30830  -2.63665
   D73        1.47137   0.00051  -0.04531   0.29571   0.25226   1.72363
   D74       -0.64210   0.00050  -0.04462   0.29481   0.25205  -0.39005
   D75       -2.75101   0.00061  -0.04169   0.28856   0.24874  -2.50228
   D76       -2.69500  -0.00017  -0.04806   0.26395   0.21409  -2.48092
   D77        1.47471  -0.00018  -0.04736   0.26306   0.21388   1.68859
   D78       -0.63421  -0.00007  -0.04444   0.25680   0.21057  -0.42364
   D79       -0.53317   0.00013  -0.04728   0.27179   0.22445  -0.30871
   D80       -2.64664   0.00012  -0.04658   0.27089   0.22424  -2.42240
   D81        1.52763   0.00024  -0.04365   0.26463   0.22093   1.74857
   D82       -0.01070   0.00012  -0.00251   0.01947   0.01694   0.00624
   D83        3.13737   0.00014  -0.00259   0.02060   0.01799  -3.12783
   D84        3.13003  -0.00001  -0.00147   0.00659   0.00511   3.13513
   D85       -0.00509   0.00001  -0.00155   0.00771   0.00615   0.00106
   D86        0.01744  -0.00007   0.00060  -0.00992  -0.00929   0.00815
   D87       -3.12992   0.00011   0.00106   0.00356   0.00463  -3.12529
   D88       -3.13212  -0.00009   0.00070  -0.01133  -0.01061   3.14045
   D89        0.00371   0.00009   0.00116   0.00214   0.00330   0.00701
         Item               Value     Threshold  Converged?
 Maximum Force            0.004679     0.000450     NO 
 RMS     Force            0.000883     0.000300     NO 
 Maximum Displacement     2.182881     0.001800     NO 
 RMS     Displacement     0.587435     0.001200     NO 
 Predicted change in Energy=-9.704263D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.260149    0.472914    1.223303
      2          8           0        2.130449   -2.561783    1.149735
      3          8           0        3.165149   -1.865564   -1.328485
      4          8           0        4.495269    1.977833   -0.445713
      5          8           0       -4.293388    1.513095   -0.758172
      6          7           0       -0.056299    0.349288    0.870726
      7          7           0       -1.567162    2.071775    0.650126
      8          7           0       -1.405733   -1.466224   -0.271258
      9          7           0       -3.565953   -0.645840   -1.016888
     10          6           0        1.463794   -1.618630    0.352523
     11          6           0        1.122961   -0.399358    1.275992
     12          6           0        2.293891   -0.929032   -0.728528
     13          6           0        3.038063    0.178780    0.043339
     14          6           0        3.212879    1.463182   -0.761095
     15          6           0       -1.166172   -0.174452    0.198098
     16          6           0       -0.351175    1.703858    1.112689
     17          6           0       -2.098712    0.919780    0.076673
     18          6           0       -3.384479    0.689744   -0.573579
     19          6           0       -2.587003   -1.616445   -0.841344
     20          1           0        0.550283   -2.132254   -0.069677
     21          1           0        1.006102   -0.728204    2.353076
     22          1           0        1.608662   -0.498317   -1.509599
     23          1           0        4.041515   -0.200061    0.407355
     24          1           0        2.406167    2.198984   -0.503225
     25          1           0        3.176038    1.229716   -1.862621
     26          1           0        3.034416   -2.653020    0.827907
     27          1           0        3.790801   -1.360324   -1.860752
     28          1           0        0.353294    2.358164    1.646179
     29          1           0        4.485010    2.914323   -0.671391
     30          1           0       -2.833184   -2.631195   -1.226366
     31          1           0       -4.423030   -0.886932   -1.458728
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.038358   0.000000
     3  O    3.577586   2.774329   0.000000
     4  O    3.169567   5.361524   4.161755   0.000000
     5  O    6.925105   7.842858   8.207945   8.806481   0.000000
     6  N    2.346386   3.651581   4.485513   5.010184   4.686222
     7  N    4.187266   5.949100   6.466243   6.161392   3.118932
     8  N    4.408249   3.965356   4.708519   6.834748   4.177557
     9  N    6.341414   6.388591   6.847814   8.496658   2.292835
    10  C    2.401457   1.403393   2.404449   4.770909   6.647292
    11  C    1.434166   2.388944   3.619888   4.470768   6.093614
    12  C    2.403380   2.494086   1.412845   3.657309   7.025462
    13  C    1.443599   3.091693   2.465238   2.366265   7.494865
    14  C    2.413744   4.585114   3.377094   1.417341   7.506434
    15  C    3.634530   4.180033   4.893941   6.090874   3.679911
    16  C    2.889027   4.935132   5.573566   5.098205   4.367786
    17  C    4.529252   5.581984   6.118892   6.698728   2.421899
    18  C    5.927700   6.629983   7.070863   7.985358   1.240200
    19  C    5.667722   5.206958   5.778115   7.951977   3.565486
    20  H    3.373772   2.041662   2.914317   5.709390   6.101127
    21  H    2.071643   2.464589   4.416895   5.227823   6.541244
    22  H    2.972622   3.406203   2.079620   3.949136   6.280495
    23  H    2.071697   3.127464   2.560285   2.382612   8.588595
    24  H    2.445718   5.047098   4.216356   2.101562   6.739398
    25  H    3.306740   4.954091   3.141047   2.075494   7.555954
    26  H    3.244578   0.963875   2.299393   5.020059   8.577230
    27  H    3.900647   3.641882   0.964373   3.693495   8.650222
    28  H    2.714607   5.254581   5.881754   4.655816   5.299689
    29  H    3.807932   6.232832   5.002112   0.963353   8.889952
    30  H    6.448132   5.503483   6.047860   8.692455   4.418884
    31  H    7.328530   7.249641   7.652133   9.421737   2.503540
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.301811   0.000000
     8  N    2.534005   3.659569   0.000000
     9  N    4.107436   3.762915   2.428075   0.000000
    10  C    2.540063   4.784804   2.940495   5.302826   0.000000
    11  C    1.454430   3.706072   3.150631   5.225319   1.567031
    12  C    3.116907   5.080675   3.766283   5.873766   1.527508
    13  C    3.207604   5.015946   4.748930   6.739222   2.409275
    14  C    3.819834   5.021028   5.491169   7.103940   3.714433
    15  C    1.399482   2.326082   1.395120   2.730813   3.004367
    16  C    1.407252   1.352017   3.616189   4.515636   3.861462
    17  C    2.264383   1.392295   2.508844   2.408285   4.383043
    18  C    3.643996   2.590387   2.941944   1.418887   5.449037
    19  C    3.633146   4.107010   1.320213   1.389689   4.223065
    20  H    2.722196   4.761885   2.076109   4.477727   1.129851
    21  H    2.118264   4.166726   3.639883   5.680416   2.237086
    22  H    3.025967   4.621217   3.399545   5.200112   2.177978
    23  H    4.160358   6.056189   5.633488   7.752467   2.942786
    24  H    3.372367   4.139293   5.293216   6.634990   4.024246
    25  H    4.323696   5.433314   5.549158   7.048930   3.993961
    26  H    4.309084   6.597713   4.725629   7.141213   1.939796
    27  H    5.018359   6.840437   5.435224   7.439383   3.221843
    28  H    2.191958   2.182267   4.625655   5.610388   4.326852
    29  H    5.438844   6.251806   7.351881   8.809775   5.542907
    30  H    4.581720   5.219383   2.075332   2.126609   4.688517
    31  H    5.101268   4.621385   3.293895   0.993946   6.202476
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.381120   0.000000
    13  C    2.349744   1.541694   0.000000
    14  C    3.462158   2.562867   1.525570   0.000000
    15  C    2.540191   3.660610   4.221886   4.772629   0.000000
    16  C    2.573570   4.161558   3.867338   4.033791   2.242487
    17  C    3.682074   4.833365   5.190053   5.404641   1.442817
    18  C    4.992401   5.906635   6.472304   6.645186   2.502639
    19  C    4.441649   4.930354   5.970500   6.567281   2.275641
    20  H    2.267535   2.218557   3.397455   4.527100   2.617425
    21  H    1.132212   3.345895   3.207237   4.401147   3.109557
    22  H    2.829349   1.124779   2.216589   2.642206   3.274267
    23  H    3.051591   2.208125   1.132671   2.195060   5.211952
    24  H    3.400531   3.138129   2.186149   1.121912   4.345879
    25  H    4.088998   2.593173   2.180868   1.126598   5.007299
    26  H    2.988885   2.437828   2.938478   4.415869   4.917815
    27  H    4.228473   1.925794   2.561449   3.084709   5.496975
    28  H    2.886755   4.495643   3.811403   3.843590   3.289356
    29  H    5.106482   4.424437   3.176112   1.931883   6.498647
    30  H    5.185939   5.425136   6.631715   7.316780   3.292963
    31  H    6.202776   6.756626   7.685041   8.019778   3.722878
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.177611   0.000000
    18  C    3.615640   1.459089   0.000000
    19  C    4.454389   2.741099   2.454827   0.000000
    20  H    4.114167   4.043947   4.868259   3.271711   0.000000
    21  H    3.048882   4.187807   5.463797   4.889140   2.837051
    22  H    3.945495   4.274562   5.217191   4.393220   2.421423
    23  H    4.839228   6.250262   7.543167   6.892216   4.018660
    24  H    3.234078   4.718748   5.984508   6.293137   4.732007
    25  H    4.638805   5.628491   6.707725   6.508170   4.627319
    26  H    5.525008   6.299068   7.371598   5.954934   2.692169
    27  H    5.948657   6.605971   7.572598   6.463835   3.782166
    28  H    1.099548   3.247250   4.656382   5.534495   4.811115
    29  H    5.294984   6.919769   8.178458   8.400602   6.427447
    30  H    5.515816   3.853152   3.429095   1.112907   3.610363
    31  H    5.468490   3.320259   2.085183   2.069867   5.311698
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.916144   0.000000
    23  H    3.643967   3.111662   0.000000
    24  H    4.322853   2.987346   3.042850   0.000000
    25  H    5.129734   2.359532   2.818883   1.838515   0.000000
    26  H    3.185140   3.484173   2.684794   5.070360   4.725954
    27  H    5.090232   2.372361   2.559956   4.053241   2.662001
    28  H    3.232882   4.437834   4.656412   2.976502   4.642516
    29  H    5.875219   4.541154   3.325623   2.204899   2.443427
    30  H    5.583358   4.935522   7.472679   7.162706   7.170927
    31  H    6.635549   6.044412   8.694974   7.554720   7.898681
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.077672   0.000000
    28  H    5.741947   6.159722   0.000000
    29  H    5.945370   4.491004   4.769855   0.000000
    30  H    6.216852   6.774565   6.580187   9.198735   0.000000
    31  H    7.997579   8.237278   6.556246   9.717130   2.371509
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.987602   -0.694528    1.088176
      2          8           0       -2.016093    2.337459    1.282751
      3          8           0       -2.888686    1.813919   -1.298216
      4          8           0       -4.054360   -2.152754   -0.821862
      5          8           0        4.701811   -1.234753   -0.619744
      6          7           0        0.333563   -0.427506    0.872717
      7          7           0        1.942986   -2.048061    0.586553
      8          7           0        1.639202    1.545566   -0.034737
      9          7           0        3.874185    0.900617   -0.730753
     10          6           0       -1.261657    1.502210    0.444480
     11          6           0       -0.902428    0.223986    1.276758
     12          6           0       -1.999507    0.871471   -0.734937
     13          6           0       -2.720869   -0.335271   -0.102300
     14          6           0       -2.787170   -1.550359   -1.022371
     15          6           0        1.445842    0.207173    0.308299
     16          6           0        0.687796   -1.782212    1.012900
     17          6           0        2.440142   -0.825291    0.143661
     18          6           0        3.742375   -0.476228   -0.414269
     19          6           0        2.837504    1.803034   -0.525397
     20          1           0       -0.357046    2.095082    0.117761
     21          1           0       -0.856544    0.461439    2.382838
     22          1           0       -1.254611    0.545509   -1.512115
     23          1           0       -3.759802   -0.039475    0.238386
     24          1           0       -1.956161   -2.265949   -0.785640
     25          1           0       -2.708475   -1.218731   -2.096174
     26          1           0       -2.906645    2.412714    0.921768
     27          1           0       -3.459529    1.327944   -1.904830
     28          1           0       -0.006333   -2.514723    1.449498
     29          1           0       -3.983156   -3.063960   -1.126300
     30          1           0        3.048044    2.858676   -0.807983
     31          1           0        4.737982    1.221345   -1.103468
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6760810      0.2409380      0.2058757
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       869.9530303514 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.199493471529     A.U. after   18 cycles
             Convg  =    0.8111D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.003040996   -0.003764306   -0.001996350
      2        8           0.001093938   -0.004607594    0.001433827
      3        8          -0.000300780   -0.000511512    0.004771661
      4        8           0.000050790   -0.001038089   -0.000472950
      5        8           0.001790484   -0.002377405   -0.000364454
      6        7           0.001768166   -0.013820083   -0.001501074
      7        7           0.002570309   -0.000026889    0.000624304
      8        7          -0.005290495    0.004536287    0.000328452
      9        7           0.004643103   -0.004087893    0.000565342
     10        6          -0.013329047   -0.000867526    0.000643542
     11        6          -0.004684745    0.005136770    0.005945485
     12        6           0.008503840   -0.000593238   -0.008865744
     13        6           0.004743486    0.004077317    0.002116177
     14        6          -0.000114455   -0.000286214   -0.001989886
     15        6          -0.000490612    0.002204938    0.001116814
     16        6          -0.003112071    0.004933587    0.002199109
     17        6          -0.000878132   -0.001897874   -0.001636576
     18        6          -0.001521523    0.005277391    0.002101313
     19        6          -0.005728226    0.001176801   -0.002099585
     20        1           0.006212323   -0.000906631    0.002124080
     21        1           0.001440190    0.002458231   -0.001151956
     22        1           0.000720591    0.000743769   -0.000367796
     23        1          -0.003648064    0.002432480   -0.000600174
     24        1           0.000050504   -0.000235711   -0.000140670
     25        1          -0.000058345    0.000753879    0.001097841
     26        1           0.002575020    0.000812324   -0.001051122
     27        1           0.001031218    0.000620841   -0.001154431
     28        1          -0.000228113   -0.001340755   -0.001421592
     29        1           0.000004564    0.000741212    0.000119125
     30        1           0.000261339    0.000187846    0.000030963
     31        1          -0.001116254    0.000268046   -0.000403677
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.013820083 RMS     0.003369758

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.025819360 RMS     0.003619338
 Search for a local minimum.
 Step number  10 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   10    9
 DE=  5.95D-03 DEPred=-9.70D-04 R=-6.13D+00
 Trust test=-6.13D+00 RLast= 2.51D+00 DXMaxT set to 1.50D+00
 Use linear search instead of GDIIS.
 Quartic linear search produced a step of -0.89298.
 Iteration  1 RMS(Cart)=  0.25612239 RMS(Int)=  0.08244111
 Iteration  2 RMS(Cart)=  0.19187913 RMS(Int)=  0.03122321
 Iteration  3 RMS(Cart)=  0.12868395 RMS(Int)=  0.00322882
 Iteration  4 RMS(Cart)=  0.00702917 RMS(Int)=  0.00037945
 Iteration  5 RMS(Cart)=  0.00000923 RMS(Int)=  0.00037942
 Iteration  6 RMS(Cart)=  0.00000000 RMS(Int)=  0.00037942
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.71018   0.00352  -0.00773   0.00000  -0.00818   2.70200
    R2        2.72801  -0.00138  -0.01424   0.00000  -0.01483   2.71317
    R3        2.65203   0.00451   0.01138   0.00000   0.01138   2.66340
    R4        1.82146   0.00269   0.00300   0.00000   0.00300   1.82446
    R5        2.66989  -0.00116   0.00643   0.00000   0.00643   2.67632
    R6        1.82240   0.00163   0.00005   0.00000   0.00005   1.82246
    R7        2.67839  -0.00014  -0.00039   0.00000  -0.00039   2.67800
    R8        1.82047   0.00069   0.00171   0.00000   0.00171   1.82219
    R9        2.34364  -0.00284  -0.00142   0.00000  -0.00142   2.34222
   R10        2.74847   0.00352  -0.00876   0.00000  -0.00876   2.73971
   R11        2.64464   0.00768   0.00204   0.00000   0.00204   2.64668
   R12        2.65932   0.00427   0.00602   0.00000   0.00602   2.66534
   R13        2.55494  -0.00501  -0.00422   0.00000  -0.00422   2.55072
   R14        2.63106  -0.00211   0.00299   0.00000   0.00299   2.63405
   R15        2.63639  -0.00047  -0.00148   0.00000  -0.00148   2.63491
   R16        2.49484   0.00227   0.00225   0.00000   0.00225   2.49710
   R17        2.68131   0.00029   0.00212   0.00000   0.00212   2.68343
   R18        2.62613  -0.00544  -0.00204   0.00000  -0.00204   2.62409
   R19        1.87829   0.00108   0.00175   0.00000   0.00175   1.88004
   R20        2.96126   0.00619  -0.00301   0.00000  -0.00271   2.95855
   R21        2.88657   0.01109   0.01236   0.00000   0.01296   2.89953
   R22        2.13511  -0.00540  -0.00544   0.00000  -0.00544   2.12967
   R23        2.13957  -0.00196   0.00580   0.00000   0.00580   2.14537
   R24        2.91338   0.00104  -0.00477   0.00000  -0.00472   2.90866
   R25        2.12552   0.00010  -0.00063   0.00000  -0.00063   2.12490
   R26        2.88291   0.00067   0.00332   0.00000   0.00332   2.88623
   R27        2.14044  -0.00424  -0.00141   0.00000  -0.00141   2.13903
   R28        2.12011  -0.00022  -0.00246   0.00000  -0.00246   2.11765
   R29        2.12896  -0.00123  -0.00147   0.00000  -0.00147   2.12749
   R30        2.72653   0.00251  -0.00281   0.00000  -0.00281   2.72372
   R31        2.07784  -0.00163  -0.00503   0.00000  -0.00503   2.07281
   R32        2.75728  -0.00090  -0.00089   0.00000  -0.00089   2.75638
   R33        2.10309  -0.00024  -0.00111   0.00000  -0.00111   2.10198
    A1        1.91070   0.00739   0.02725   0.00000   0.02862   1.93931
    A2        1.89595  -0.00150   0.01613   0.00000   0.01613   1.91208
    A3        1.86206   0.00047   0.00764   0.00000   0.00764   1.86970
    A4        1.86630   0.00019  -0.00143   0.00000  -0.00143   1.86488
    A5        2.19482   0.02582  -0.01361   0.00000  -0.01361   2.18121
    A6        2.23630  -0.02070   0.01861   0.00000   0.01861   2.25491
    A7        1.85114  -0.00515  -0.00492   0.00000  -0.00492   1.84623
    A8        1.83291   0.00024  -0.00088   0.00000  -0.00088   1.83203
    A9        1.98698   0.00461  -0.00096   0.00000  -0.00096   1.98602
   A10        2.12688  -0.00036   0.00226   0.00000   0.00226   2.12914
   A11        2.06860  -0.00035  -0.00464   0.00000  -0.00464   2.06396
   A12        2.08768   0.00071   0.00239   0.00000   0.00239   2.09007
   A13        1.86655   0.00088  -0.01509   0.00000  -0.01581   1.85074
   A14        2.03452  -0.00355   0.00046   0.00000  -0.00010   2.03442
   A15        1.86589  -0.00060  -0.00445   0.00000  -0.00394   1.86195
   A16        1.75585   0.00041   0.05609   0.00000   0.05832   1.81417
   A17        1.98020   0.00173  -0.01471   0.00000  -0.01547   1.96473
   A18        1.96075   0.00129  -0.02161   0.00000  -0.02229   1.93846
   A19        1.89611  -0.00439   0.01522   0.00000   0.01475   1.91086
   A20        1.85367  -0.00545   0.02696   0.00000   0.02819   1.88187
   A21        1.86862   0.00115  -0.00629   0.00000  -0.00666   1.86196
   A22        1.99616   0.01385  -0.00738   0.00000  -0.00774   1.98841
   A23        1.90804  -0.00537  -0.02327   0.00000  -0.02302   1.88503
   A24        1.93593  -0.00056  -0.00405   0.00000  -0.00426   1.93167
   A25        1.91388  -0.00023  -0.01055   0.00000  -0.01128   1.90260
   A26        1.97279  -0.00099  -0.01894   0.00000  -0.01973   1.95306
   A27        1.91201   0.00126  -0.01128   0.00000  -0.01084   1.90117
   A28        1.80532   0.00036   0.03625   0.00000   0.03840   1.84372
   A29        1.91056  -0.00024   0.00449   0.00000   0.00389   1.91446
   A30        1.94612  -0.00023   0.00193   0.00000   0.00154   1.94766
   A31        1.87080  -0.00182   0.02140   0.00000   0.02231   1.89311
   A32        1.89781   0.00300   0.02082   0.00000   0.02047   1.91827
   A33        1.85757  -0.00158  -0.02079   0.00000  -0.02102   1.83654
   A34        1.97827   0.00039  -0.01152   0.00000  -0.01192   1.96635
   A35        1.92644   0.00007   0.01128   0.00000   0.01121   1.93765
   A36        1.92788  -0.00018  -0.02067   0.00000  -0.02048   1.90740
   A37        1.86717  -0.00030  -0.00405   0.00000  -0.00405   1.86312
   A38        1.94046   0.00036  -0.00556   0.00000  -0.00556   1.93489
   A39        1.89906  -0.00027   0.00638   0.00000   0.00638   1.90544
   A40        1.92684  -0.00021   0.01565   0.00000   0.01565   1.94249
   A41        1.91489   0.00069  -0.00404   0.00000  -0.00404   1.91085
   A42        1.91467  -0.00026  -0.00830   0.00000  -0.00830   1.90636
   A43        2.27102   0.00739  -0.00249   0.00000  -0.00250   2.26853
   A44        1.84337  -0.00059   0.00285   0.00000   0.00285   1.84622
   A45        2.16871  -0.00681  -0.00028   0.00000  -0.00028   2.16844
   A46        1.97313   0.00427   0.00295   0.00000   0.00296   1.97609
   A47        2.11995  -0.00290   0.00268   0.00000   0.00268   2.12263
   A48        2.18988  -0.00134  -0.00601   0.00000  -0.00601   2.18388
   A49        1.92419   0.00123  -0.00008   0.00000  -0.00008   1.92411
   A50        2.27895  -0.00429  -0.00381   0.00000  -0.00381   2.27514
   A51        2.08001   0.00306   0.00390   0.00000   0.00390   2.08391
   A52        2.07678  -0.00111  -0.00028   0.00000  -0.00028   2.07651
   A53        2.22368   0.00090   0.00471   0.00000   0.00472   2.22840
   A54        1.98269   0.00021  -0.00442   0.00000  -0.00442   1.97827
   A55        2.22103  -0.00072  -0.00046   0.00000  -0.00046   2.22058
   A56        2.03875   0.00017   0.00031   0.00000   0.00031   2.03906
   A57        2.02340   0.00055   0.00014   0.00000   0.00014   2.02354
    D1       -1.80520  -0.00926  -0.15758   0.00000  -0.15753  -1.96273
    D2        0.34983   0.00160  -0.14051   0.00000  -0.14053   0.20930
    D3        2.41923  -0.00124  -0.13461   0.00000  -0.13444   2.28479
    D4        0.04116  -0.00269  -0.06911   0.00000  -0.06886  -0.02769
    D5        2.18591  -0.00156  -0.05685   0.00000  -0.05683   2.12907
    D6       -2.02030  -0.00107  -0.08203   0.00000  -0.08205  -2.10235
    D7       -2.00494   0.00139  -0.27540   0.00000  -0.27641  -2.28135
    D8       -0.05789   0.00062  -0.21569   0.00000  -0.21473  -0.27262
    D9        2.15173  -0.00081  -0.24789   0.00000  -0.24784   1.90388
   D10       -2.93617   0.00008  -0.06619   0.00000  -0.06708  -3.00325
   D11       -0.93192  -0.00021  -0.03931   0.00000  -0.03846  -0.97038
   D12        1.24985  -0.00027  -0.05848   0.00000  -0.05844   1.19141
   D13       -2.77973   0.00041  -0.14023   0.00000  -0.14023  -2.91996
   D14       -0.67469   0.00017  -0.12694   0.00000  -0.12694  -0.80163
   D15        1.43585  -0.00010  -0.13659   0.00000  -0.13659   1.29926
   D16        2.58290   0.00286   0.57666   0.00000   0.57716  -3.12313
   D17        0.51579   0.00410   0.53620   0.00000   0.53573   1.05153
   D18       -1.66670  -0.00119   0.56463   0.00000   0.56460  -1.10210
   D19       -0.61143   0.00205   0.57887   0.00000   0.57936  -0.03207
   D20       -2.67854   0.00329   0.53841   0.00000   0.53794  -2.14060
   D21        1.42215  -0.00201   0.56684   0.00000   0.56681   1.98896
   D22       -0.03677  -0.00022   0.01069   0.00000   0.01069  -0.02608
   D23        3.09109  -0.00073   0.02211   0.00000   0.02212   3.11321
   D24       -3.13520   0.00109   0.00822   0.00000   0.00822  -3.12698
   D25       -0.00734   0.00058   0.01964   0.00000   0.01964   0.01231
   D26       -3.09061  -0.00095  -0.02049   0.00000  -0.02049  -3.11110
   D27        0.02968   0.00027  -0.03399   0.00000  -0.03399  -0.00431
   D28        0.00645  -0.00075  -0.01898   0.00000  -0.01898  -0.01253
   D29        3.12674   0.00047  -0.03248   0.00000  -0.03248   3.09426
   D30       -0.00250   0.00058   0.00939   0.00000   0.00939   0.00689
   D31       -3.12178  -0.00068   0.02331   0.00000   0.02332  -3.09847
   D32       -0.00238  -0.00022   0.00378   0.00000   0.00378   0.00140
   D33        3.13057  -0.00040   0.00489   0.00000   0.00490   3.13546
   D34        3.11705  -0.00009   0.02246   0.00000   0.02246   3.13951
   D35       -0.00855   0.00044   0.00915   0.00000   0.00915   0.00060
   D36        0.00818  -0.00016  -0.00466   0.00000  -0.00466   0.00352
   D37       -3.13304  -0.00025  -0.00628   0.00000  -0.00628  -3.13932
   D38        3.14117   0.00000  -0.00393   0.00000  -0.00393   3.13723
   D39       -0.00783   0.00026   0.00733   0.00000   0.00733  -0.00050
   D40       -0.00805  -0.00013  -0.00204   0.00000  -0.00205  -0.01010
   D41        3.12614   0.00013   0.00922   0.00000   0.00922   3.13536
   D42        0.00009  -0.00016  -0.00376   0.00000  -0.00376  -0.00368
   D43        3.14131  -0.00008  -0.00216   0.00000  -0.00216   3.13915
   D44       -3.13380  -0.00003  -0.00565   0.00000  -0.00565  -3.13945
   D45        0.00743   0.00006  -0.00404   0.00000  -0.00404   0.00338
   D46        1.53987  -0.00151   0.31243   0.00000   0.31258   1.85245
   D47       -2.65229  -0.00251   0.34605   0.00000   0.34621  -2.30609
   D48       -0.48460   0.00050   0.30661   0.00000   0.30659  -0.17800
   D49       -0.59276   0.00191   0.29103   0.00000   0.29107  -0.30169
   D50        1.49826   0.00092   0.32465   0.00000   0.32470   1.82296
   D51       -2.61723   0.00393   0.28521   0.00000   0.28509  -2.33215
   D52       -2.69042  -0.00069   0.28954   0.00000   0.28938  -2.40104
   D53       -0.59940  -0.00168   0.32316   0.00000   0.32301  -0.27639
   D54        1.56830   0.00133   0.28372   0.00000   0.28340   1.85170
   D55        0.69361  -0.00187  -0.34496   0.00000  -0.34500   0.34861
   D56       -1.41529  -0.00079  -0.33765   0.00000  -0.33761  -1.75291
   D57        2.79165  -0.00061  -0.36246   0.00000  -0.36277   2.42888
   D58        2.70354  -0.00211  -0.32601   0.00000  -0.32583   2.37771
   D59        0.59464  -0.00104  -0.31871   0.00000  -0.31844   0.27620
   D60       -1.48160  -0.00085  -0.34352   0.00000  -0.34360  -1.82520
   D61       -1.46809   0.00077  -0.32071   0.00000  -0.32040  -1.78848
   D62        2.70620   0.00185  -0.31341   0.00000  -0.31301   2.39319
   D63        0.62996   0.00204  -0.33821   0.00000  -0.33816   0.29179
   D64       -2.48959   0.00351   0.25454   0.00000   0.25435  -2.23524
   D65        1.69951   0.00077   0.22091   0.00000   0.22080   1.92031
   D66       -0.47348   0.00066   0.24795   0.00000   0.24794  -0.22554
   D67       -0.42110   0.00295   0.25417   0.00000   0.25403  -0.16707
   D68       -2.51519   0.00021   0.22053   0.00000   0.22049  -2.29470
   D69        1.59501   0.00010   0.24757   0.00000   0.24762   1.84264
   D70        1.63042   0.00277   0.28190   0.00000   0.28205   1.91247
   D71       -0.46367   0.00003   0.24827   0.00000   0.24850  -0.21517
   D72       -2.63665  -0.00008   0.27531   0.00000   0.27564  -2.36102
   D73        1.72363   0.00013  -0.22526   0.00000  -0.22558   1.49805
   D74       -0.39005   0.00000  -0.22507   0.00000  -0.22539  -0.61545
   D75       -2.50228   0.00001  -0.22212   0.00000  -0.22244  -2.72471
   D76       -2.48092   0.00014  -0.19118   0.00000  -0.19088  -2.67179
   D77        1.68859   0.00001  -0.19099   0.00000  -0.19069   1.49790
   D78       -0.42364   0.00002  -0.18803   0.00000  -0.18773  -0.61137
   D79       -0.30871   0.00038  -0.20043   0.00000  -0.20041  -0.50913
   D80       -2.42240   0.00026  -0.20025   0.00000  -0.20023  -2.62262
   D81        1.74857   0.00027  -0.19729   0.00000  -0.19727   1.55129
   D82        0.00624  -0.00022  -0.01513   0.00000  -0.01512  -0.00888
   D83       -3.12783  -0.00003  -0.01606   0.00000  -0.01606   3.13930
   D84        3.13513  -0.00056  -0.00456   0.00000  -0.00456   3.13057
   D85        0.00106  -0.00036  -0.00550   0.00000  -0.00550  -0.00443
   D86        0.00815   0.00047   0.00829   0.00000   0.00829   0.01644
   D87       -3.12529   0.00019  -0.00413   0.00000  -0.00413  -3.12942
   D88        3.14045   0.00027   0.00948   0.00000   0.00947  -3.13326
   D89        0.00701  -0.00001  -0.00295   0.00000  -0.00295   0.00406
         Item               Value     Threshold  Converged?
 Maximum Force            0.025819     0.000450     NO 
 RMS     Force            0.003619     0.000300     NO 
 Maximum Displacement     1.954469     0.001800     NO 
 RMS     Displacement     0.527541     0.001200     NO 
 Predicted change in Energy=-1.467753D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.152945    0.403621    1.145949
      2          8           0        1.708086   -2.729158    0.493796
      3          8           0        3.760911   -1.856251   -0.965309
      4          8           0        4.384220    2.276458    0.256996
      5          8           0       -4.469359    1.516131   -0.713272
      6          7           0       -0.108202    0.298558    0.509246
      7          7           0       -1.499530    2.080034    0.058585
      8          7           0       -1.789577   -1.565606    0.173155
      9          7           0       -3.973562   -0.707045   -0.449527
     10          6           0        1.512293   -1.512340   -0.189917
     11          6           0        1.055446   -0.476941    0.891904
     12          6           0        2.756833   -0.868773   -0.815398
     13          6           0        3.184775    0.241622    0.160830
     14          6           0        3.447819    1.572641   -0.540542
     15          6           0       -1.366746   -0.237401    0.208592
     16          6           0       -0.253958    1.698033    0.411492
     17          6           0       -2.215874    0.891923   -0.076095
     18          6           0       -3.612031    0.666071   -0.432879
     19          6           0       -3.062309   -1.711377   -0.150908
     20          1           0        0.719972   -1.702560   -0.968448
     21          1           0        0.822355   -0.998645    1.872903
     22          1           0        2.499983   -0.453044   -1.828107
     23          1           0        4.106525   -0.062723    0.743072
     24          1           0        2.502915    2.162891   -0.661083
     25          1           0        3.896743    1.380298   -1.554908
     26          1           0        2.567721   -3.098739    0.255985
     27          1           0        4.566575   -1.402699   -1.239660
     28          1           0        0.574114    2.379842    0.640814
     29          1           0        4.399579    3.184862   -0.066054
     30          1           0       -3.453907   -2.751672   -0.192106
     31          1           0       -4.912154   -0.944212   -0.678806
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.230712   0.000000
     3  O    3.485683   2.665529   0.000000
     4  O    3.045709   5.681017   4.354518   0.000000
     5  O    6.967732   7.592123   8.897968   8.938981   0.000000
     6  N    2.351428   3.530752   4.667714   4.915035   4.690066
     7  N    4.163327   5.797115   6.649432   5.890370   3.119878
     8  N    4.513054   3.700042   5.673491   7.272156   4.179005
     9  N    6.427535   6.104091   7.836376   8.902415   2.293008
    10  C    2.421957   1.409413   2.403288   4.775215   6.725006
    11  C    1.429836   2.378426   3.559674   4.366354   6.088711
    12  C    2.414653   2.504973   1.416248   3.700121   7.610260
    13  C    1.435749   3.334217   2.449733   2.363995   7.808598
    14  C    2.426429   4.754156   3.469258   1.417136   7.919264
    15  C    3.698346   3.967970   5.503779   6.276578   3.681157
    16  C    2.829860   4.843181   5.536036   4.676659   4.366668
    17  C    4.562719   5.369774   6.638157   6.751972   2.423598
    18  C    5.983019   6.378867   7.810625   8.185921   1.239449
    19  C    5.775286   4.920183   6.873178   8.456951   3.565509
    20  H    3.310601   2.041673   3.044822   5.546261   6.111812
    21  H    2.065255   2.383513   4.174453   5.101405   6.404267
    22  H    3.114373   3.346496   2.074452   3.917675   7.327499
    23  H    2.048478   3.595069   2.500951   2.405234   8.840786
    24  H    2.546149   5.088973   4.222394   2.096443   7.002402
    25  H    3.359964   5.086751   3.292616   2.079359   8.409428
    26  H    3.637389   0.965462   2.111644   5.673835   8.470949
    27  H    3.844416   3.596571   0.964402   3.976107   9.510245
    28  H    2.579403   5.235398   5.538935   3.830785   5.293030
    29  H    3.775132   6.521748   5.160366   0.964260   9.047741
    30  H    6.571381   5.207412   7.311172   9.323091   4.417794
    31  H    7.420378   6.956192   8.725593   9.882865   2.500109
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.304896   0.000000
     8  N    2.532802   3.658954   0.000000
     9  N    4.107492   3.761226   2.427890   0.000000
    10  C    2.528673   4.694463   3.322199   5.550721   0.000000
    11  C    1.449794   3.709507   3.129848   5.209924   1.565598
    12  C    3.365378   5.251279   4.704536   6.742272   1.534368
    13  C    3.311848   5.033183   5.292486   7.246675   2.448796
    14  C    3.920539   5.009258   6.147217   7.764158   3.658730
    15  C    1.400563   2.326078   1.394335   2.729318   3.173822
    16  C    1.410436   1.349784   3.614729   4.512339   3.713196
    17  C    2.266492   1.393878   2.506652   2.405332   4.437642
    18  C    3.646845   2.589110   2.944316   1.420010   5.573437
    19  C    3.633510   4.106211   1.321406   1.388610   4.579097
    20  H    2.621817   4.504332   2.760408   4.825929   1.126972
    21  H    2.099579   4.261592   3.167456   5.336622   2.234978
    22  H    3.582005   5.096292   4.862425   6.623578   2.186620
    23  H    4.236640   6.040511   6.111258   8.193000   3.114786
    24  H    3.415163   4.067475   5.746576   7.087034   3.835447
    25  H    4.633625   5.675628   6.633158   8.217090   3.989505
    26  H    4.332013   6.587958   4.619892   7.000452   1.956890
    27  H    5.273186   7.114247   6.513314   8.604777   3.231504
    28  H    2.194222   2.174598   4.623019   5.603488   4.088933
    29  H    5.383476   6.002971   7.805756   9.241401   5.515022
    30  H    4.581435   5.218029   2.076093   2.125279   5.118505
    31  H    5.102343   4.619071   3.295824   0.994873   6.468022
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.441952   0.000000
    13  C    2.363227   1.539199   0.000000
    14  C    3.460655   2.552157   1.527327   0.000000
    15  C    2.528104   4.295473   4.576908   5.197835   0.000000
    16  C    2.583766   4.142296   3.742840   3.824297   2.241733
    17  C    3.675914   5.326766   5.444818   5.723330   1.441332
    18  C    4.984663   6.562354   6.835877   7.118633   2.503807
    19  C    4.423483   5.917258   6.552668   7.301942   2.275254
    20  H    2.252907   2.206225   3.336220   4.283829   2.808292
    21  H    1.135282   3.314519   3.170250   4.396509   2.853346
    22  H    3.079889   1.124447   2.215259   2.580622   4.375642
    23  H    3.082663   2.213642   1.131924   2.180819   5.502079
    24  H    3.387573   3.046190   2.198125   1.120611   4.635948
    25  H    4.184399   2.627658   2.178816   1.125818   5.781972
    26  H    3.092765   2.481204   3.398208   4.819836   4.865134
    27  H    4.210537   1.933971   2.564086   3.254694   6.217689
    28  H    2.907909   4.175921   3.408508   3.210196   3.286901
    29  H    5.050714   4.437577   3.192161   1.931384   6.711022
    30  H    5.165631   6.519747   7.290849   8.151988   3.292167
    31  H    6.188516   7.670575   8.226267   8.731713   3.722496
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.176388   0.000000
    18  C    3.613110   1.458615   0.000000
    19  C    4.452775   2.738471   2.456412   0.000000
    20  H    3.796947   4.018312   4.966235   3.869639   0.000000
    21  H    3.250575   4.074760   5.267987   4.437839   2.929036
    22  H    4.150557   5.207475   6.368343   5.944367   2.338535
    23  H    4.714235   6.446325   7.841562   7.410091   4.133655
    24  H    2.994472   4.921843   6.299612   6.800144   4.267912
    25  H    4.603912   6.307891   7.625664   7.743260   4.465402
    26  H    5.567322   6.238465   7.268951   5.812708   2.619680
    27  H    5.964762   7.254019   8.474686   7.712363   3.867794
    28  H    1.096885   3.242205   4.649047   5.530685   4.390559
    29  H    4.908576   7.001563   8.406233   8.925253   6.183908
    30  H    5.513971   3.849932   3.429861   1.112322   4.373169
    31  H    5.465254   3.317316   2.084182   2.071025   5.690328
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.099951   0.000000
    23  H    3.596977   3.056842   0.000000
    24  H    4.386420   2.864449   3.081651   0.000000
    25  H    5.182772   2.320930   2.721585   1.831429   0.000000
    26  H    3.173504   3.368639   3.438396   5.341345   5.010728
    27  H    4.885744   2.349238   2.436885   4.160154   2.879779
    28  H    3.604697   4.222533   4.295871   2.337152   4.106111
    29  H    5.835908   4.466280   3.359669   2.235132   2.392903
    30  H    5.061994   6.588551   8.078684   7.736705   8.541807
    31  H    6.276844   7.516776   9.172531   8.039755   9.152463
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.018099   0.000000
    28  H    5.842723   5.812362   0.000000
    29  H    6.553095   4.738245   3.972644   0.000000
    30  H    6.048243   8.200319   6.576561   9.845587   0.000000
    31  H    7.839920   9.506371   6.549036  10.204563   2.372820
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        1.920651   -0.480859   -1.108372
      2          8           0        1.496407    2.674587   -0.560033
      3          8           0        3.503403    1.823405    0.973754
      4          8           0        4.108198   -2.350388   -0.110450
      5          8           0       -4.756774   -1.465814    0.621123
      6          7           0       -0.353771   -0.332432   -0.530284
      7          7           0       -1.775965   -2.084541   -0.061219
      8          7           0       -2.021129    1.558988   -0.290417
      9          7           0       -4.229189    0.743025    0.303994
     10          6           0        1.270237    1.480871    0.154344
     11          6           0        0.827593    0.418695   -0.907232
     12          6           0        2.491897    0.842812    0.828667
     13          6           0        2.930328   -0.300742   -0.103640
     14          6           0        3.161092   -1.613036    0.642926
     15          6           0       -1.612909    0.225824   -0.276314
     16          6           0       -0.517957   -1.726714   -0.394826
     17          6           0       -2.481591   -0.885270    0.020840
     18          6           0       -3.883216   -0.633805    0.336706
     19          6           0       -3.299511    1.728103   -0.001879
     20          1           0        0.461696    1.702761    0.907399
     21          1           0        0.624155    0.913424   -1.908593
     22          1           0        2.206028    0.460245    1.846658
     23          1           0        3.869240   -0.023865   -0.672002
     24          1           0        2.206824   -2.189182    0.757804
     25          1           0        3.587716   -1.395416    1.661797
     26          1           0        2.354287    3.041776   -0.312381
     27          1           0        4.296965    1.369547    1.280909
     28          1           0        0.307468   -2.423967   -0.583688
     29          1           0        4.105321   -3.248876    0.239561
     30          1           0       -3.679965    2.773336   -0.000963
     31          1           0       -5.170220    0.997053    0.503253
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7269908      0.2260359      0.1842906
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       861.4087482652 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.205637235096     A.U. after   17 cycles
             Convg  =    0.7008D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.001516173   -0.000325683   -0.001089458
      2        8           0.001035783   -0.000888291    0.000942193
      3        8          -0.002719718   -0.000668002    0.001300207
      4        8           0.000248978   -0.000731790   -0.000493121
      5        8           0.000458423   -0.001136231    0.000256994
      6        7          -0.002599777   -0.004883011   -0.001413660
      7        7           0.000787369   -0.001089304    0.000448699
      8        7           0.000625522    0.001112181   -0.000011231
      9        7           0.001562180   -0.002004195    0.000512383
     10        6          -0.005828484   -0.003559586    0.000152584
     11        6          -0.003268584    0.002025550    0.002751513
     12        6           0.005278369   -0.000310823   -0.002797697
     13        6           0.003108493    0.000804673    0.003005487
     14        6           0.000343942    0.000465352   -0.001358958
     15        6           0.001486614   -0.000255827   -0.000088293
     16        6          -0.000959533    0.003098583    0.000035291
     17        6          -0.001564646    0.000861228   -0.000412955
     18        6           0.001066821    0.002062595   -0.000025574
     19        6          -0.002794000    0.001448370   -0.000716418
     20        1           0.001386678    0.001192716    0.000650698
     21        1           0.001566021    0.000488544   -0.001146942
     22        1          -0.000020108    0.001217000    0.000020984
     23        1          -0.001902821    0.000536102   -0.001010908
     24        1          -0.001133803   -0.000441837    0.000748148
     25        1          -0.000245943    0.000167890    0.000518773
     26        1           0.001097063    0.000838320   -0.000684496
     27        1           0.000661315    0.000552439   -0.000145532
     28        1           0.000983675   -0.000910383   -0.000224108
     29        1          -0.000219061    0.000275658    0.000100195
     30        1           0.000354174   -0.000087877    0.000171820
     31        1          -0.000311116    0.000145638    0.000003382
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005828484 RMS     0.001611568

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.005445329 RMS     0.000947643
 Search for a local minimum.
 Step number  11 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    9   11
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00134   0.00397   0.00498   0.00989   0.01284
     Eigenvalues ---    0.01327   0.01391   0.01470   0.01618   0.01684
     Eigenvalues ---    0.01694   0.01986   0.02112   0.02127   0.02233
     Eigenvalues ---    0.02296   0.02386   0.02504   0.03102   0.03825
     Eigenvalues ---    0.04469   0.04877   0.05190   0.05507   0.05569
     Eigenvalues ---    0.05915   0.06048   0.06370   0.06594   0.06969
     Eigenvalues ---    0.07740   0.08382   0.10848   0.11217   0.13218
     Eigenvalues ---    0.13578   0.15131   0.15914   0.16002   0.16040
     Eigenvalues ---    0.16141   0.16207   0.16911   0.18845   0.19582
     Eigenvalues ---    0.22180   0.22334   0.22802   0.24349   0.24463
     Eigenvalues ---    0.25013   0.25381   0.26334   0.27281   0.27404
     Eigenvalues ---    0.30244   0.31070   0.32750   0.33572   0.34087
     Eigenvalues ---    0.34166   0.34303   0.34422   0.34604   0.35156
     Eigenvalues ---    0.35980   0.37208   0.38985   0.39734   0.41459
     Eigenvalues ---    0.41530   0.43053   0.44205   0.45148   0.46012
     Eigenvalues ---    0.47418   0.50082   0.51202   0.52525   0.52868
     Eigenvalues ---    0.52907   0.53602   0.56157   0.58565   0.63486
     Eigenvalues ---    0.85183   0.987181000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.00402920D-03 EMin= 1.33569591D-03
 Quartic linear search produced a step of  0.47930.
 Iteration  1 RMS(Cart)=  0.05523080 RMS(Int)=  0.00107015
 Iteration  2 RMS(Cart)=  0.00157978 RMS(Int)=  0.00006971
 Iteration  3 RMS(Cart)=  0.00000170 RMS(Int)=  0.00006970
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006970
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.70200   0.00145   0.00023   0.00570   0.00594   2.70794
    R2        2.71317  -0.00082   0.00054   0.00019   0.00083   2.71401
    R3        2.66340   0.00046  -0.00065  -0.00498  -0.00564   2.65777
    R4        1.82446   0.00082  -0.00017   0.00018   0.00001   1.82447
    R5        2.67632  -0.00150  -0.00037  -0.00561  -0.00597   2.67035
    R6        1.82246   0.00085   0.00000   0.00093   0.00093   1.82338
    R7        2.67800  -0.00043   0.00002  -0.00182  -0.00180   2.67620
    R8        1.82219   0.00022  -0.00010  -0.00031  -0.00041   1.82178
    R9        2.34222  -0.00115   0.00008   0.00006   0.00014   2.34236
   R10        2.73971   0.00024   0.00050  -0.00082  -0.00032   2.73939
   R11        2.64668  -0.00104  -0.00012  -0.00215  -0.00226   2.64442
   R12        2.66534   0.00127  -0.00035   0.00285   0.00251   2.66784
   R13        2.55072  -0.00145   0.00024  -0.00195  -0.00171   2.54901
   R14        2.63405  -0.00050  -0.00017  -0.00089  -0.00107   2.63298
   R15        2.63491  -0.00093   0.00009  -0.00062  -0.00053   2.63438
   R16        2.49710   0.00092  -0.00013   0.00108   0.00095   2.49805
   R17        2.68343   0.00052  -0.00012   0.00218   0.00206   2.68549
   R18        2.62409  -0.00210   0.00012  -0.00412  -0.00400   2.62009
   R19        1.88004   0.00026  -0.00010  -0.00071  -0.00081   1.87923
   R20        2.95855   0.00125   0.00032   0.00578   0.00600   2.96455
   R21        2.89953   0.00372  -0.00042   0.00752   0.00703   2.90656
   R22        2.12967  -0.00163   0.00031  -0.00228  -0.00197   2.12770
   R23        2.14537  -0.00154  -0.00033  -0.00402  -0.00435   2.14102
   R24        2.90866   0.00054   0.00030   0.00309   0.00344   2.91211
   R25        2.12490   0.00044   0.00004   0.00091   0.00095   2.12584
   R26        2.88623  -0.00018  -0.00019   0.00139   0.00120   2.88743
   R27        2.13903  -0.00221   0.00008  -0.00415  -0.00407   2.13496
   R28        2.11765   0.00064   0.00014   0.00213   0.00227   2.11991
   R29        2.12749  -0.00059   0.00008  -0.00023  -0.00014   2.12735
   R30        2.72372   0.00123   0.00016   0.00446   0.00463   2.72835
   R31        2.07281   0.00013   0.00029   0.00107   0.00136   2.07417
   R32        2.75638  -0.00135   0.00005  -0.00403  -0.00398   2.75241
   R33        2.10198  -0.00005   0.00006   0.00089   0.00095   2.10294
    A1        1.93931   0.00129  -0.00091   0.00207   0.00087   1.94018
    A2        1.91208  -0.00228  -0.00093  -0.01685  -0.01778   1.89430
    A3        1.86970  -0.00029  -0.00044  -0.00276  -0.00320   1.86651
    A4        1.86488  -0.00003   0.00008   0.00023   0.00031   1.86519
    A5        2.18121   0.00545   0.00078   0.01752   0.01828   2.19949
    A6        2.25491  -0.00543  -0.00107  -0.01814  -0.01922   2.23569
    A7        1.84623  -0.00001   0.00029   0.00027   0.00056   1.84679
    A8        1.83203   0.00000   0.00005   0.00034   0.00039   1.83242
    A9        1.98602   0.00022   0.00006   0.00205   0.00211   1.98813
   A10        2.12914   0.00015  -0.00013  -0.00160  -0.00173   2.12741
   A11        2.06396  -0.00027   0.00027  -0.00016   0.00011   2.06407
   A12        2.09007   0.00012  -0.00014   0.00174   0.00160   2.09168
   A13        1.85074   0.00154   0.00052   0.00243   0.00292   1.85366
   A14        2.03442  -0.00180  -0.00029  -0.01893  -0.01916   2.01526
   A15        1.86195   0.00092   0.00050   0.01631   0.01665   1.87861
   A16        1.81417  -0.00058  -0.00215  -0.00301  -0.00557   1.80859
   A17        1.96473  -0.00017   0.00048   0.00755   0.00808   1.97281
   A18        1.93846   0.00010   0.00092  -0.00423  -0.00311   1.93535
   A19        1.91086  -0.00069  -0.00110  -0.00568  -0.00665   1.90421
   A20        1.88187  -0.00060  -0.00096  -0.00479  -0.00601   1.87585
   A21        1.86196  -0.00020   0.00019  -0.00736  -0.00710   1.85487
   A22        1.98841   0.00071   0.00025   0.00869   0.00900   1.99742
   A23        1.88503   0.00093   0.00146   0.01355   0.01494   1.89997
   A24        1.93167  -0.00021   0.00013  -0.00569  -0.00565   1.92602
   A25        1.90260  -0.00099   0.00026  -0.01129  -0.01093   1.89168
   A26        1.95306   0.00078   0.00071   0.00963   0.01043   1.96349
   A27        1.90117   0.00060   0.00086   0.00774   0.00855   1.90972
   A28        1.84372  -0.00003  -0.00105  -0.00010  -0.00141   1.84231
   A29        1.91446   0.00030  -0.00054   0.00172   0.00125   1.91571
   A30        1.94766  -0.00071  -0.00029  -0.00831  -0.00857   1.93909
   A31        1.89311  -0.00010  -0.00079  -0.00150  -0.00245   1.89066
   A32        1.91827  -0.00035  -0.00136  -0.00525  -0.00662   1.91165
   A33        1.83654   0.00004   0.00108   0.00452   0.00565   1.84219
   A34        1.96635  -0.00043   0.00047  -0.00667  -0.00618   1.96016
   A35        1.93765   0.00003  -0.00068  -0.00007  -0.00073   1.93693
   A36        1.90740   0.00083   0.00128   0.00952   0.01079   1.91819
   A37        1.86312   0.00022   0.00023   0.00254   0.00277   1.86589
   A38        1.93489   0.00064   0.00032   0.00417   0.00448   1.93938
   A39        1.90544  -0.00026  -0.00037  -0.00045  -0.00083   1.90461
   A40        1.94249  -0.00156  -0.00090  -0.01214  -0.01303   1.92946
   A41        1.91085   0.00051   0.00023   0.00308   0.00331   1.91417
   A42        1.90636   0.00046   0.00048   0.00292   0.00339   1.90975
   A43        2.26853   0.00093   0.00014   0.00398   0.00410   2.27263
   A44        1.84622  -0.00043  -0.00016  -0.00086  -0.00103   1.84519
   A45        2.16844  -0.00050   0.00002  -0.00314  -0.00313   2.16531
   A46        1.97609   0.00023  -0.00017   0.00030   0.00013   1.97623
   A47        2.12263  -0.00141  -0.00015  -0.00719  -0.00736   2.11527
   A48        2.18388   0.00118   0.00035   0.00711   0.00745   2.19132
   A49        1.92411   0.00021   0.00001  -0.00004  -0.00004   1.92408
   A50        2.27514  -0.00026   0.00022  -0.00007   0.00014   2.27528
   A51        2.08391   0.00004  -0.00022   0.00009  -0.00013   2.08378
   A52        2.07651  -0.00061   0.00002  -0.00509  -0.00508   2.07143
   A53        2.22840   0.00051  -0.00027   0.00302   0.00274   2.23114
   A54        1.97827   0.00010   0.00026   0.00210   0.00235   1.98062
   A55        2.22058  -0.00002   0.00003   0.00048   0.00051   2.22109
   A56        2.03906  -0.00040  -0.00002  -0.00566  -0.00568   2.03338
   A57        2.02354   0.00043  -0.00001   0.00518   0.00517   2.02871
    D1       -1.96273   0.00011   0.00908   0.02153   0.03062  -1.93211
    D2        0.20930   0.00015   0.00806   0.02557   0.03366   0.24297
    D3        2.28479  -0.00051   0.00782   0.01249   0.02029   2.30509
    D4       -0.02769   0.00001   0.00409  -0.01652  -0.01247  -0.04017
    D5        2.12907  -0.00081   0.00327  -0.02916  -0.02588   2.10319
    D6       -2.10235   0.00001   0.00470  -0.01810  -0.01341  -2.11576
    D7       -2.28135   0.00078   0.01534   0.03790   0.05345  -2.22791
    D8       -0.27262   0.00012   0.01285   0.02538   0.03812  -0.23451
    D9        1.90388  -0.00028   0.01426   0.01962   0.03379   1.93767
   D10       -3.00325   0.00017   0.00338   0.00597   0.00947  -2.99378
   D11       -0.97038  -0.00003   0.00266   0.00448   0.00697  -0.96341
   D12        1.19141   0.00003   0.00338   0.00598   0.00941   1.20082
   D13       -2.91996   0.00083   0.00806   0.02461   0.03266  -2.88730
   D14       -0.80163  -0.00056   0.00729   0.01384   0.02113  -0.78050
   D15        1.29926   0.00024   0.00785   0.01978   0.02763   1.32689
   D16       -3.12313  -0.00005  -0.03289   0.01736  -0.01562  -3.13875
   D17        1.05153   0.00075  -0.03103   0.02177  -0.00909   1.04243
   D18       -1.10210  -0.00015  -0.03244   0.01307  -0.01943  -1.12153
   D19       -0.03207  -0.00006  -0.03302   0.00730  -0.02581  -0.05788
   D20       -2.14060   0.00075  -0.03115   0.01172  -0.01928  -2.15988
   D21        1.98896  -0.00015  -0.03257   0.00301  -0.02962   1.95934
   D22       -0.02608  -0.00010  -0.00061  -0.00119  -0.00188  -0.02796
   D23        3.11321  -0.00033  -0.00127  -0.01018  -0.01157   3.10163
   D24       -3.12698   0.00008  -0.00047   0.00751   0.00709  -3.11989
   D25        0.01231  -0.00015  -0.00113  -0.00148  -0.00261   0.00970
   D26       -3.11110  -0.00003   0.00118   0.00768   0.00876  -3.10234
   D27       -0.00431   0.00023   0.00195   0.01454   0.01639   0.01208
   D28       -0.01253   0.00013   0.00109  -0.00035   0.00075  -0.01178
   D29        3.09426   0.00039   0.00187   0.00650   0.00838   3.10263
   D30        0.00689  -0.00007  -0.00054   0.00205   0.00150   0.00838
   D31       -3.09847  -0.00028  -0.00134  -0.00475  -0.00617  -3.10464
   D32        0.00140  -0.00003  -0.00022  -0.00297  -0.00317  -0.00177
   D33        3.13546  -0.00008  -0.00028  -0.00599  -0.00626   3.12920
   D34        3.13951  -0.00029  -0.00129  -0.01110  -0.01242   3.12709
   D35        0.00060  -0.00002  -0.00053  -0.00064  -0.00116  -0.00056
   D36        0.00352   0.00005   0.00027   0.00243   0.00269   0.00620
   D37       -3.13932   0.00009   0.00036   0.00323   0.00359  -3.13574
   D38        3.13723   0.00006   0.00022   0.00331   0.00352   3.14075
   D39       -0.00050  -0.00007  -0.00042  -0.00299  -0.00341  -0.00391
   D40       -0.01010   0.00002   0.00012   0.00078   0.00088  -0.00922
   D41        3.13536  -0.00012  -0.00053  -0.00552  -0.00605   3.12931
   D42       -0.00368  -0.00001   0.00022  -0.00054  -0.00032  -0.00400
   D43        3.13915  -0.00005   0.00012  -0.00133  -0.00121   3.13794
   D44       -3.13945   0.00004   0.00032   0.00204   0.00236  -3.13709
   D45        0.00338   0.00000   0.00023   0.00124   0.00147   0.00485
   D46        1.85245  -0.00151  -0.01788  -0.04545  -0.06334   1.78911
   D47       -2.30609  -0.00236  -0.01980  -0.05047  -0.07031  -2.37640
   D48       -0.17800  -0.00080  -0.01762  -0.03075  -0.04841  -0.22641
   D49       -0.30169   0.00011  -0.01670  -0.02336  -0.04000  -0.34169
   D50        1.82296  -0.00074  -0.01863  -0.02837  -0.04697   1.77599
   D51       -2.33215   0.00082  -0.01644  -0.00865  -0.02506  -2.35721
   D52       -2.40104   0.00044  -0.01671  -0.02038  -0.03700  -2.43804
   D53       -0.27639  -0.00041  -0.01864  -0.02539  -0.04397  -0.32036
   D54        1.85170   0.00115  -0.01645  -0.00567  -0.02207   1.82963
   D55        0.34861  -0.00008   0.01979   0.02834   0.04812   0.39673
   D56       -1.75291  -0.00047   0.01942   0.02296   0.04235  -1.71056
   D57        2.42888   0.00023   0.02067   0.03197   0.05267   2.48155
   D58        2.37771   0.00047   0.01882   0.01938   0.03821   2.41592
   D59        0.27620   0.00009   0.01844   0.01400   0.03244   0.30864
   D60       -1.82520   0.00079   0.01969   0.02302   0.04277  -1.78243
   D61       -1.78848  -0.00002   0.01857   0.02436   0.04288  -1.74560
   D62        2.39319  -0.00041   0.01820   0.01898   0.03710   2.43029
   D63        0.29179   0.00029   0.01945   0.02799   0.04743   0.33922
   D64       -2.23524   0.00073  -0.01471   0.00880  -0.00590  -2.24114
   D65        1.92031   0.00152  -0.01274   0.02085   0.00811   1.92842
   D66       -0.22554   0.00073  -0.01425   0.01333  -0.00092  -0.22646
   D67       -0.16707  -0.00007  -0.01466   0.00032  -0.01435  -0.18142
   D68       -2.29470   0.00073  -0.01269   0.01237  -0.00034  -2.29504
   D69        1.84264  -0.00006  -0.01420   0.00485  -0.00937   1.83326
   D70        1.91247  -0.00010  -0.01612  -0.00217  -0.01829   1.89417
   D71       -0.21517   0.00069  -0.01415   0.00988  -0.00429  -0.21945
   D72       -2.36102  -0.00010  -0.01566   0.00236  -0.01332  -2.37433
   D73        1.49805   0.00049   0.01279   0.03885   0.05166   1.54971
   D74       -0.61545   0.00048   0.01278   0.03926   0.05205  -0.56339
   D75       -2.72471   0.00057   0.01261   0.04138   0.05401  -2.67071
   D76       -2.67179  -0.00018   0.01113   0.02873   0.03984  -2.63195
   D77        1.49790  -0.00018   0.01112   0.02914   0.04024   1.53813
   D78       -0.61137  -0.00010   0.01094   0.03126   0.04219  -0.56918
   D79       -0.50913   0.00017   0.01152   0.03099   0.04250  -0.46662
   D80       -2.62262   0.00016   0.01151   0.03139   0.04290  -2.57973
   D81        1.55129   0.00025   0.01134   0.03351   0.04485   1.59614
   D82       -0.00888   0.00011   0.00087   0.00281   0.00367  -0.00521
   D83        3.13930   0.00015   0.00092   0.00545   0.00637  -3.13752
   D84        3.13057  -0.00010   0.00026  -0.00551  -0.00526   3.12532
   D85       -0.00443  -0.00006   0.00032  -0.00287  -0.00256  -0.00699
   D86        0.01644   0.00000  -0.00048   0.00074   0.00026   0.01670
   D87       -3.12942   0.00015   0.00024   0.00769   0.00793  -3.12149
   D88       -3.13326  -0.00005  -0.00055  -0.00251  -0.00307  -3.13633
   D89        0.00406   0.00010   0.00017   0.00443   0.00460   0.00866
         Item               Value     Threshold  Converged?
 Maximum Force            0.005445     0.000450     NO 
 RMS     Force            0.000948     0.000300     NO 
 Maximum Displacement     0.258396     0.001800     NO 
 RMS     Displacement     0.055141     0.001200     NO 
 Predicted change in Energy=-5.679546D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.154709    0.378604    1.163016
      2          8           0        1.813788   -2.740549    0.557490
      3          8           0        3.758220   -1.852502   -0.991863
      4          8           0        4.362695    2.283407    0.191740
      5          8           0       -4.431712    1.568791   -0.721017
      6          7           0       -0.099902    0.264808    0.516249
      7          7           0       -1.457951    2.075178    0.076955
      8          7           0       -1.810129   -1.566232    0.138166
      9          7           0       -3.975386   -0.663193   -0.482500
     10          6           0        1.535275   -1.558473   -0.151858
     11          6           0        1.058788   -0.510349    0.913716
     12          6           0        2.749042   -0.880317   -0.809571
     13          6           0        3.175209    0.236969    0.162436
     14          6           0        3.384334    1.574143   -0.546723
     15          6           0       -1.361290   -0.247542    0.192795
     16          6           0       -0.223355    1.668975    0.437848
     17          6           0       -2.191508    0.901293   -0.081829
     18          6           0       -3.586857    0.703365   -0.449591
     19          6           0       -3.084690   -1.685171   -0.191667
     20          1           0        0.745550   -1.798259   -0.917726
     21          1           0        0.835748   -1.023523    1.898881
     22          1           0        2.452918   -0.456714   -1.808759
     23          1           0        4.112158   -0.051193    0.724107
     24          1           0        2.421630    2.147811   -0.597371
     25          1           0        3.768099    1.394110   -1.589608
     26          1           0        2.704458   -3.033797    0.327619
     27          1           0        4.551816   -1.383857   -1.277507
     28          1           0        0.619588    2.328305    0.681705
     29          1           0        4.329086    3.199367   -0.107035
     30          1           0       -3.490012   -2.720311   -0.242464
     31          1           0       -4.917719   -0.879343   -0.715335
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.195623   0.000000
     3  O    3.491789   2.640064   0.000000
     4  O    3.073574   5.645426   4.344197   0.000000
     5  O    6.953205   7.694885   8.879954   8.870478   0.000000
     6  N    2.348303   3.563156   4.652151   4.908648   4.689965
     7  N    4.136327   5.841782   6.616455   5.825500   3.120327
     8  N    4.533502   3.832444   5.689062   7.275050   4.176034
     9  N    6.432039   6.237910   7.841081   8.869084   2.290607
    10  C    2.421747   1.406430   2.394482   4.782511   6.760818
    11  C    1.432980   2.381325   3.566446   4.386585   6.094322
    12  C    2.414376   2.490786   1.413087   3.689939   7.587436
    13  C    1.436191   3.297749   2.457275   2.366197   7.772997
    14  C    2.421673   4.722548   3.475606   1.416182   7.817991
    15  C    3.700762   4.053296   5.494424   6.258571   3.682608
    16  C    2.801092   4.858824   5.504345   4.633568   4.366150
    17  C    4.551092   5.451067   6.618973   6.703928   2.423351
    18  C    5.972566   6.483958   7.795939   8.130388   1.239522
    19  C    5.791860   5.066572   6.891570   8.447495   3.561313
    20  H    3.324748   2.050683   3.014070   5.565488   6.178977
    21  H    2.060853   2.388319   4.193381   5.127326   6.428848
    22  H    3.101312   3.350153   2.078306   3.893264   7.258373
    23  H    2.051578   3.541595   2.512875   2.407601   8.815352
    24  H    2.510041   5.059568   4.236106   2.099718   6.878869
    25  H    3.348316   5.052204   3.301195   2.077882   8.247537
    26  H    3.555924   0.965468   2.060803   5.571434   8.556189
    27  H    3.848188   3.564354   0.964892   3.955159   9.472676
    28  H    2.527764   5.209109   5.489170   3.775306   5.297180
    29  H    3.781223   6.484667   5.160445   0.964043   8.932375
    30  H    6.591018   5.363826   7.338362   9.321520   4.417263
    31  H    7.424949   7.099109   8.734725   9.846413   2.495916
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.305366   0.000000
     8  N    2.533877   3.658913   0.000000
     9  N    4.108291   3.761535   2.426734   0.000000
    10  C    2.538607   4.713298   3.357962   5.592695   0.000000
    11  C    1.449625   3.703930   3.153895   5.226441   1.568774
    12  C    3.344487   5.217247   4.706881   6.735877   1.538087
    13  C    3.294285   4.985227   5.301484   7.235831   2.451893
    14  C    3.870939   4.907925   6.108476   7.692547   3.658992
    15  C    1.399366   2.327614   1.394053   2.731718   3.198034
    16  C    1.411762   1.348877   3.615830   4.512625   3.722494
    17  C    2.266633   1.393314   2.506497   2.406320   4.465901
    18  C    3.644726   2.586767   2.941647   1.421098   5.607209
    19  C    3.634904   4.105931   1.321909   1.386492   4.621874
    20  H    2.650909   4.565996   2.774931   4.874939   1.125929
    21  H    2.108770   4.264085   3.224177   5.380318   2.231824
    22  H    3.527485   5.026061   4.816132   6.566939   2.191179
    23  H    4.229008   5.997197   6.141022   8.199927   3.111194
    24  H    3.338259   3.938418   5.678285   6.988329   3.836750
    25  H    4.546580   5.527466   6.547172   8.088247   3.971194
    26  H    4.333684   6.594703   4.750909   7.134169   1.942542
    27  H    5.251109   7.065182   6.520103   8.594450   3.224453
    28  H    2.191588   2.178523   4.622378   5.605195   4.079259
    29  H    5.349398   5.898088   7.775669   9.166493   5.517647
    30  H    4.580330   5.218047   2.073351   2.127190   5.158642
    31  H    5.102669   4.618107   3.295056   0.994447   6.513053
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.442038   0.000000
    13  C    2.366885   1.541021   0.000000
    14  C    3.447630   2.548933   1.527963   0.000000
    15  C    2.538814   4.277847   4.562401   5.136767   0.000000
    16  C    2.572897   4.109755   3.698207   3.740828   2.242317
    17  C    3.680797   5.302148   5.413192   5.635500   1.443780
    18  C    4.991365   6.540737   6.805706   7.026037   2.504002
    19  C    4.446402   5.921320   6.557923   7.252411   2.276993
    20  H    2.260754   2.206421   3.348455   4.298130   2.841964
    21  H    1.132980   3.319173   3.174455   4.384534   2.887881
    22  H    3.059142   1.124948   2.210998   2.566057   4.312559
    23  H    3.093516   2.213074   1.129772   2.187797   5.502679
    24  H    3.347617   3.053160   2.190092   1.121811   4.546709
    25  H    4.151381   2.611505   2.181777   1.125743   5.672973
    26  H    3.069125   2.435706   3.308596   4.739179   4.930690
    27  H    4.214940   1.929382   2.568182   3.262947   6.198212
    28  H    2.881785   4.129616   3.342832   3.117951   3.286015
    29  H    5.049631   4.431018   3.190587   1.930605   6.659689
    30  H    5.187703   6.529393   7.303056   8.111199   3.291731
    31  H    6.205530   7.667340   8.216576   8.658643   3.724521
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.175551   0.000000
    18  C    3.610137   1.456511   0.000000
    19  C    4.453518   2.738547   2.454343   0.000000
    20  H    3.846826   4.075858   5.024641   3.900089   0.000000
    21  H    3.241276   4.097854   5.296876   4.491994   2.922606
    22  H    4.090017   5.137817   6.298571   5.898238   2.347082
    23  H    4.673072   6.425960   7.824433   7.436609   4.133026
    24  H    2.880436   4.806311   6.181438   6.721303   4.299226
    25  H    4.485291   6.167105   7.474767   7.641789   4.447298
    26  H    5.540786   6.294686   7.358741   5.966799   2.629593
    27  H    5.921528   7.219694   8.442745   7.719202   3.845626
    28  H    1.097604   3.243702   4.649133   5.531044   4.427480
    29  H    4.833603   6.913749   8.307197   8.878624   6.202840
    30  H    5.513593   3.850706   3.431302   1.112825   4.387042
    31  H    5.464504   3.317261   2.084892   2.069681   5.740904
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.084496   0.000000
    23  H    3.613914   3.054985   0.000000
    24  H    4.336318   2.872627   3.072427   0.000000
    25  H    5.158797   2.281069   2.749647   1.834551   0.000000
    26  H    3.162616   3.356896   3.321859   5.271116   4.940998
    27  H    4.901881   2.355249   2.444535   4.180067   2.903226
    28  H    3.572533   4.161711   4.226329   2.217199   3.993082
    29  H    5.836087   4.447786   3.362142   2.232619   2.402432
    30  H    5.116312   6.549471   8.114890   7.666295   8.451239
    31  H    6.321178   7.463275   9.181312   7.940001   9.020886
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.951519   0.000000
    28  H    5.764044   5.751615   0.000000
    29  H    6.456057   4.735563   3.891174   0.000000
    30  H    6.228541   8.217568   6.575060   9.808120   0.000000
    31  H    7.989181   9.499614   6.549999  10.124688   2.377208
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        1.914424   -0.465954   -1.127134
      2          8           0        1.624171    2.671868   -0.596262
      3          8           0        3.507156    1.776981    1.023454
      4          8           0        4.054517   -2.395008   -0.056802
      5          8           0       -4.743842   -1.478311    0.601937
      6          7           0       -0.353697   -0.291478   -0.544284
      7          7           0       -1.761343   -2.063395   -0.104333
      8          7           0       -2.033901    1.582403   -0.251005
      9          7           0       -4.233743    0.738082    0.329391
     10          6           0        1.301644    1.511306    0.129767
     11          6           0        0.831480    0.450729   -0.926251
     12          6           0        2.482666    0.822307    0.834166
     13          6           0        2.910655   -0.324166   -0.102409
     14          6           0        3.072173   -1.649899    0.639894
     15          6           0       -1.612035    0.253799   -0.265924
     16          6           0       -0.509163   -1.690773   -0.439993
     17          6           0       -2.473634   -0.871380    0.009976
     18          6           0       -3.873753   -0.636650    0.335541
     19          6           0       -3.313978    1.734855    0.041577
     20          1           0        0.497066    1.783812    0.868761
     21          1           0        0.645819    0.947207   -1.927591
     22          1           0        2.151006    0.426454    1.833570
     23          1           0        3.868198   -0.067644   -0.644343
     24          1           0        2.096427   -2.202210    0.676361
     25          1           0        3.431733   -1.455584    1.688825
     26          1           0        2.514451    2.951392   -0.348479
     27          1           0        4.282657    1.298165    1.340233
     28          1           0        0.325711   -2.372558   -0.647089
     29          1           0        3.993390   -3.303460    0.259988
     30          1           0       -3.698307    2.779049    0.059761
     31          1           0       -5.177121    0.978715    0.532017
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7216920      0.2268524      0.1849799
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       861.8569106970 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.206163510121     A.U. after   14 cycles
             Convg  =    0.3090D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.001211991   -0.002054126   -0.001136356
      2        8           0.000019311   -0.002386237    0.000559376
      3        8           0.000790921    0.000823817   -0.000362006
      4        8           0.000390016   -0.000648163   -0.000129588
      5        8           0.000802165   -0.000749636   -0.000004711
      6        7          -0.001357960   -0.005236328   -0.001476106
      7        7           0.000690783   -0.000191745    0.000512703
      8        7           0.001462381    0.001009826    0.000083810
      9        7           0.001710925   -0.000855153    0.000297857
     10        6          -0.005335756    0.002880071   -0.000472146
     11        6          -0.000704277    0.001619542    0.000712913
     12        6           0.000958879    0.002063371   -0.002024394
     13        6           0.001664172   -0.000369441    0.001345021
     14        6          -0.000161341   -0.000031120   -0.001287954
     15        6           0.000194782    0.000412743    0.000412168
     16        6          -0.000449955    0.002585670   -0.000178015
     17        6           0.000202894   -0.000715682   -0.000360443
     18        6          -0.001219992    0.001681797    0.000182390
     19        6          -0.001190772    0.000056921   -0.000303971
     20        1           0.000753083    0.000490082    0.002059867
     21        1           0.000111115    0.000419822   -0.000290229
     22        1           0.000288377    0.000134721   -0.000020466
     23        1          -0.001457083    0.000941795   -0.000396393
     24        1          -0.000016238    0.000052692    0.000195330
     25        1          -0.000231704    0.000422142    0.000589968
     26        1           0.000812075   -0.002474975    0.001642916
     27        1           0.000901296   -0.000145643   -0.000068485
     28        1          -0.000033457   -0.000546419   -0.000008962
     29        1          -0.000157944    0.000464676    0.000073949
     30        1           0.000034456    0.000246469   -0.000011362
     31        1          -0.000683143    0.000098509   -0.000136679
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005335756 RMS     0.001253483

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.005361135 RMS     0.000877872
 Search for a local minimum.
 Step number  12 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    9   11   12
 DE= -5.26D-04 DEPred=-5.68D-04 R= 9.27D-01
 SS=  1.41D+00  RLast= 2.74D-01 DXNew= 2.5227D+00 8.2123D-01
 Trust test= 9.27D-01 RLast= 2.74D-01 DXMaxT set to 1.50D+00
     Eigenvalues ---    0.00109   0.00370   0.00499   0.00955   0.01284
     Eigenvalues ---    0.01332   0.01396   0.01470   0.01620   0.01684
     Eigenvalues ---    0.01695   0.01987   0.02111   0.02126   0.02233
     Eigenvalues ---    0.02306   0.02385   0.02498   0.03116   0.03867
     Eigenvalues ---    0.04469   0.04824   0.05168   0.05531   0.05639
     Eigenvalues ---    0.05939   0.06033   0.06387   0.06847   0.07209
     Eigenvalues ---    0.07739   0.08198   0.10869   0.11234   0.13378
     Eigenvalues ---    0.13936   0.15038   0.15972   0.16002   0.16025
     Eigenvalues ---    0.16165   0.16762   0.17907   0.18877   0.20926
     Eigenvalues ---    0.22174   0.22336   0.23120   0.24312   0.24474
     Eigenvalues ---    0.24944   0.25332   0.26004   0.27151   0.27854
     Eigenvalues ---    0.30373   0.31526   0.32156   0.33551   0.34086
     Eigenvalues ---    0.34115   0.34306   0.34454   0.34521   0.34891
     Eigenvalues ---    0.35992   0.37195   0.38847   0.39615   0.41481
     Eigenvalues ---    0.41889   0.43173   0.44108   0.45056   0.46265
     Eigenvalues ---    0.47551   0.50026   0.52126   0.52836   0.52861
     Eigenvalues ---    0.52939   0.55281   0.57812   0.58787   0.63277
     Eigenvalues ---    0.85184   0.985241000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11
 RFO step:  Lambda=-2.27942922D-04.
 DIIS coeffs:      0.98683      0.01317
 Iteration  1 RMS(Cart)=  0.12495187 RMS(Int)=  0.00389692
 Iteration  2 RMS(Cart)=  0.00614083 RMS(Int)=  0.00017860
 Iteration  3 RMS(Cart)=  0.00001729 RMS(Int)=  0.00017820
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00017820
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70794  -0.00008  -0.00008   0.00422   0.00415   2.71209
    R2        2.71401  -0.00091  -0.00001   0.00098   0.00128   2.71529
    R3        2.65777   0.00536   0.00007   0.00596   0.00604   2.66380
    R4        1.82447   0.00111   0.00000   0.00170   0.00170   1.82617
    R5        2.67035   0.00080   0.00008  -0.00315  -0.00308   2.66727
    R6        1.82338   0.00069  -0.00001   0.00192   0.00190   1.82529
    R7        2.67620   0.00004   0.00002  -0.00095  -0.00093   2.67527
    R8        1.82178   0.00042   0.00001   0.00034   0.00034   1.82212
    R9        2.34236  -0.00107   0.00000  -0.00079  -0.00079   2.34157
   R10        2.73939  -0.00104   0.00000  -0.00348  -0.00347   2.73592
   R11        2.64442  -0.00159   0.00003  -0.00412  -0.00408   2.64034
   R12        2.66784   0.00152  -0.00003   0.00450   0.00447   2.67232
   R13        2.54901  -0.00107   0.00002  -0.00222  -0.00220   2.54681
   R14        2.63298   0.00013   0.00001  -0.00088  -0.00088   2.63210
   R15        2.63438  -0.00117   0.00001  -0.00181  -0.00180   2.63258
   R16        2.49805   0.00067  -0.00001   0.00171   0.00170   2.49974
   R17        2.68549   0.00025  -0.00003   0.00204   0.00201   2.68750
   R18        2.62009  -0.00061   0.00005  -0.00350  -0.00345   2.61664
   R19        1.87923   0.00066   0.00001   0.00089   0.00090   1.88013
   R20        2.96455  -0.00148  -0.00008  -0.00214  -0.00245   2.96210
   R21        2.90656   0.00499  -0.00009   0.01824   0.01790   2.92446
   R22        2.12770  -0.00203   0.00003  -0.00734  -0.00731   2.12038
   R23        2.14102  -0.00046   0.00006  -0.00559  -0.00553   2.13549
   R24        2.91211  -0.00027  -0.00005   0.00150   0.00164   2.91375
   R25        2.12584  -0.00001  -0.00001   0.00054   0.00053   2.12637
   R26        2.88743   0.00046  -0.00002   0.00353   0.00351   2.89094
   R27        2.13496  -0.00165   0.00005  -0.00749  -0.00744   2.12752
   R28        2.11991   0.00003  -0.00003   0.00113   0.00110   2.12101
   R29        2.12735  -0.00069   0.00000  -0.00197  -0.00197   2.12538
   R30        2.72835   0.00001  -0.00006   0.00350   0.00344   2.73179
   R31        2.07417  -0.00036  -0.00002  -0.00036  -0.00038   2.07380
   R32        2.75241  -0.00022   0.00005  -0.00226  -0.00220   2.75021
   R33        2.10294  -0.00024  -0.00001   0.00009   0.00008   2.10302
    A1        1.94018   0.00136  -0.00001   0.00447   0.00365   1.94383
    A2        1.89430   0.00523   0.00023   0.01715   0.01738   1.91168
    A3        1.86651   0.00105   0.00004   0.00314   0.00318   1.86968
    A4        1.86519   0.00007   0.00000   0.00102   0.00102   1.86621
    A5        2.19949   0.00196  -0.00024   0.02066   0.02032   2.21981
    A6        2.23569  -0.00196   0.00025  -0.02140  -0.02119   2.21450
    A7        1.84679   0.00000  -0.00001  -0.00018  -0.00021   1.84658
    A8        1.83242  -0.00018  -0.00001  -0.00021  -0.00021   1.83221
    A9        1.98813  -0.00026  -0.00003   0.00130   0.00128   1.98941
   A10        2.12741   0.00036   0.00002   0.00023   0.00025   2.12766
   A11        2.06407  -0.00041   0.00000  -0.00170  -0.00170   2.06237
   A12        2.09168   0.00005  -0.00002   0.00144   0.00142   2.09310
   A13        1.85366  -0.00050  -0.00004  -0.00236  -0.00195   1.85170
   A14        2.01526   0.00167   0.00025   0.00260   0.00291   2.01817
   A15        1.87861  -0.00065  -0.00022   0.00426   0.00380   1.88241
   A16        1.80859  -0.00056   0.00007  -0.01118  -0.01210   1.79649
   A17        1.97281  -0.00018  -0.00011   0.00177   0.00191   1.97472
   A18        1.93535   0.00022   0.00004   0.00425   0.00471   1.94006
   A19        1.90421   0.00038   0.00009   0.00384   0.00407   1.90828
   A20        1.87585  -0.00006   0.00008  -0.01057  -0.01118   1.86467
   A21        1.85487   0.00007   0.00009  -0.00574  -0.00539   1.84948
   A22        1.99742  -0.00077  -0.00012   0.00372   0.00392   2.00134
   A23        1.89997   0.00036  -0.00020   0.00940   0.00906   1.90903
   A24        1.92602   0.00008   0.00007  -0.00160  -0.00153   1.92449
   A25        1.89168   0.00125   0.00014   0.00268   0.00314   1.89481
   A26        1.96349  -0.00071  -0.00014   0.00467   0.00473   1.96822
   A27        1.90972  -0.00025  -0.00011   0.00608   0.00581   1.91554
   A28        1.84231  -0.00064   0.00002  -0.00473  -0.00550   1.83681
   A29        1.91571   0.00012  -0.00002   0.00018   0.00029   1.91600
   A30        1.93909   0.00027   0.00011  -0.00905  -0.00872   1.93038
   A31        1.89066  -0.00028   0.00003  -0.00839  -0.00860   1.88206
   A32        1.91165  -0.00015   0.00009  -0.00168  -0.00149   1.91017
   A33        1.84219   0.00012  -0.00007   0.00178   0.00174   1.84393
   A34        1.96016   0.00012   0.00008  -0.00154  -0.00141   1.95875
   A35        1.93693   0.00030   0.00001   0.00220   0.00226   1.93918
   A36        1.91819  -0.00012  -0.00014   0.00750   0.00730   1.92549
   A37        1.86589  -0.00041  -0.00004   0.00008   0.00003   1.86593
   A38        1.93938   0.00021  -0.00006   0.00424   0.00417   1.94355
   A39        1.90461  -0.00015   0.00001  -0.00417  -0.00416   1.90045
   A40        1.92946  -0.00013   0.00017  -0.00934  -0.00916   1.92030
   A41        1.91417   0.00057  -0.00004   0.00727   0.00723   1.92140
   A42        1.90975  -0.00008  -0.00004   0.00201   0.00198   1.91173
   A43        2.27263  -0.00044  -0.00005   0.00204   0.00197   2.27460
   A44        1.84519   0.00007   0.00001  -0.00016  -0.00013   1.84506
   A45        2.16531   0.00037   0.00004  -0.00191  -0.00187   2.16343
   A46        1.97623  -0.00009   0.00000   0.00025   0.00026   1.97649
   A47        2.11527  -0.00039   0.00010  -0.00652  -0.00644   2.10884
   A48        2.19132   0.00048  -0.00010   0.00637   0.00626   2.19759
   A49        1.92408   0.00020   0.00000   0.00027   0.00026   1.92434
   A50        2.27528  -0.00037   0.00000  -0.00105  -0.00106   2.27422
   A51        2.08378   0.00017   0.00000   0.00071   0.00071   2.08450
   A52        2.07143   0.00029   0.00007  -0.00220  -0.00214   2.06929
   A53        2.23114   0.00026  -0.00004   0.00236   0.00232   2.23346
   A54        1.98062  -0.00054  -0.00003  -0.00015  -0.00018   1.98043
   A55        2.22109  -0.00010  -0.00001  -0.00019  -0.00020   2.22089
   A56        2.03338   0.00012   0.00007  -0.00299  -0.00292   2.03047
   A57        2.02871  -0.00001  -0.00007   0.00318   0.00311   2.03183
    D1       -1.93211   0.00147  -0.00040   0.05655   0.05628  -1.87583
    D2        0.24297   0.00072  -0.00044   0.05676   0.05647   0.29944
    D3        2.30509   0.00082  -0.00027   0.04667   0.04651   2.35160
    D4       -0.04017  -0.00019   0.00016  -0.01121  -0.01104  -0.05120
    D5        2.10319  -0.00032   0.00034  -0.01948  -0.01908   2.08411
    D6       -2.11576  -0.00047   0.00018  -0.01053  -0.01028  -2.12605
    D7       -2.22791  -0.00012  -0.00070   0.09257   0.09230  -2.13561
    D8       -0.23451  -0.00024  -0.00050   0.07867   0.07771  -0.15680
    D9        1.93767   0.00072  -0.00044   0.08951   0.08909   2.02677
   D10       -2.99378   0.00048  -0.00012   0.02542   0.02561  -2.96817
   D11       -0.96341   0.00008  -0.00009   0.02399   0.02357  -0.93984
   D12        1.20082  -0.00026  -0.00012   0.02006   0.01995   1.22077
   D13       -2.88730   0.00037  -0.00043   0.05563   0.05520  -2.83210
   D14       -0.78050   0.00007  -0.00028   0.04675   0.04647  -0.73403
   D15        1.32689   0.00001  -0.00036   0.04920   0.04883   1.37573
   D16       -3.13875  -0.00039   0.00021  -0.12347  -0.12358   3.02086
   D17        1.04243  -0.00008   0.00012  -0.11518  -0.11479   0.92765
   D18       -1.12153   0.00009   0.00026  -0.12307  -0.12277  -1.24430
   D19       -0.05788  -0.00044   0.00034  -0.14629  -0.14626  -0.20414
   D20       -2.15988  -0.00012   0.00025  -0.13799  -0.13747  -2.29735
   D21        1.95934   0.00005   0.00039  -0.14588  -0.14545   1.81389
   D22       -0.02796  -0.00023   0.00002  -0.01434  -0.01454  -0.04250
   D23        3.10163  -0.00011   0.00015  -0.01674  -0.01687   3.08476
   D24       -3.11989  -0.00012  -0.00009   0.00514   0.00510  -3.11479
   D25        0.00970   0.00000   0.00003   0.00274   0.00277   0.01247
   D26       -3.10234   0.00003  -0.00012   0.01620   0.01580  -3.08654
   D27        0.01208  -0.00003  -0.00022   0.01975   0.01931   0.03139
   D28       -0.01178   0.00007  -0.00001  -0.00220  -0.00219  -0.01398
   D29        3.10263   0.00001  -0.00011   0.00135   0.00132   3.10396
   D30        0.00838  -0.00012  -0.00002   0.00057   0.00053   0.00892
   D31       -3.10464  -0.00004   0.00008  -0.00291  -0.00296  -3.10759
   D32       -0.00177   0.00011   0.00004   0.00124   0.00130  -0.00047
   D33        3.12920   0.00005   0.00008  -0.00631  -0.00623   3.12297
   D34        3.12709   0.00010   0.00016  -0.00569  -0.00555   3.12153
   D35       -0.00056  -0.00004   0.00002  -0.00292  -0.00287  -0.00343
   D36        0.00620   0.00001  -0.00004   0.00313   0.00308   0.00929
   D37       -3.13574  -0.00001  -0.00005   0.00196   0.00191  -3.13383
   D38        3.14075  -0.00010  -0.00005  -0.00222  -0.00224   3.13851
   D39       -0.00391   0.00007   0.00004   0.00076   0.00081  -0.00310
   D40       -0.00922  -0.00012  -0.00001  -0.00591  -0.00590  -0.01512
   D41        3.12931   0.00005   0.00008  -0.00293  -0.00285   3.12646
   D42       -0.00400  -0.00003   0.00000  -0.00222  -0.00222  -0.00622
   D43        3.13794  -0.00001   0.00002  -0.00105  -0.00104   3.13690
   D44       -3.13709  -0.00001  -0.00003   0.00154   0.00152  -3.13557
   D45        0.00485   0.00001  -0.00002   0.00271   0.00269   0.00755
   D46        1.78911   0.00108   0.00083  -0.07926  -0.07833   1.71078
   D47       -2.37640   0.00103   0.00093  -0.07961  -0.07873  -2.45513
   D48       -0.22641   0.00100   0.00064  -0.06566  -0.06497  -0.29138
   D49       -0.34169  -0.00032   0.00053  -0.07559  -0.07482  -0.41651
   D50        1.77599  -0.00037   0.00062  -0.07595  -0.07522   1.70077
   D51       -2.35721  -0.00040   0.00033  -0.06199  -0.06147  -2.41867
   D52       -2.43804  -0.00013   0.00049  -0.07459  -0.07387  -2.51191
   D53       -0.32036  -0.00018   0.00058  -0.07494  -0.07427  -0.39464
   D54        1.82963  -0.00022   0.00029  -0.06099  -0.06052   1.76911
   D55        0.39673  -0.00011  -0.00063   0.08160   0.08103   0.47775
   D56       -1.71056   0.00042  -0.00056   0.07733   0.07688  -1.63368
   D57        2.48155   0.00041  -0.00069   0.09069   0.09016   2.57171
   D58        2.41592  -0.00025  -0.00050   0.07283   0.07232   2.48824
   D59        0.30864   0.00029  -0.00043   0.06855   0.06817   0.37681
   D60       -1.78243   0.00027  -0.00056   0.08191   0.08145  -1.70098
   D61       -1.74560  -0.00069  -0.00056   0.07046   0.06979  -1.67581
   D62        2.43029  -0.00015  -0.00049   0.06619   0.06564   2.49594
   D63        0.33922  -0.00016  -0.00062   0.07954   0.07893   0.41815
   D64       -2.24114  -0.00068   0.00008  -0.04124  -0.04105  -2.28219
   D65        1.92842  -0.00038  -0.00011  -0.03246  -0.03253   1.89589
   D66       -0.22646  -0.00054   0.00001  -0.04277  -0.04273  -0.26919
   D67       -0.18142   0.00006   0.00019  -0.03842  -0.03814  -0.21955
   D68       -2.29504   0.00036   0.00000  -0.02965  -0.02962  -2.32466
   D69        1.83326   0.00020   0.00012  -0.03995  -0.03982   1.79344
   D70        1.89417  -0.00004   0.00024  -0.04583  -0.04556   1.84861
   D71       -0.21945   0.00026   0.00006  -0.03705  -0.03705  -0.25650
   D72       -2.37433   0.00010   0.00018  -0.04736  -0.04725  -2.42158
   D73        1.54971   0.00025  -0.00068   0.08985   0.08926   1.63896
   D74       -0.56339   0.00034  -0.00069   0.09008   0.08947  -0.47392
   D75       -2.67071   0.00015  -0.00071   0.08883   0.08821  -2.58250
   D76       -2.63195  -0.00013  -0.00052   0.07711   0.07651  -2.55544
   D77        1.53813  -0.00004  -0.00053   0.07734   0.07672   1.61485
   D78       -0.56918  -0.00023  -0.00056   0.07609   0.07546  -0.49372
   D79       -0.46662   0.00026  -0.00056   0.08442   0.08386  -0.38276
   D80       -2.57973   0.00035  -0.00056   0.08465   0.08408  -2.49565
   D81        1.59614   0.00016  -0.00059   0.08340   0.08282   1.67896
   D82       -0.00521  -0.00008  -0.00005  -0.00257  -0.00264  -0.00785
   D83       -3.13752  -0.00002  -0.00008   0.00404   0.00397  -3.13355
   D84        3.12532   0.00002   0.00007  -0.00475  -0.00475   3.12057
   D85       -0.00699   0.00008   0.00003   0.00186   0.00186  -0.00513
   D86        0.01670   0.00016   0.00000   0.01078   0.01080   0.02750
   D87       -3.12149  -0.00003  -0.00010   0.00748   0.00741  -3.11408
   D88       -3.13633   0.00010   0.00004   0.00265   0.00269  -3.13364
   D89        0.00866  -0.00009  -0.00006  -0.00065  -0.00070   0.00796
         Item               Value     Threshold  Converged?
 Maximum Force            0.005361     0.000450     NO 
 RMS     Force            0.000878     0.000300     NO 
 Maximum Displacement     0.494098     0.001800     NO 
 RMS     Displacement     0.125324     0.001200     NO 
 Predicted change in Energy=-3.924905D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.188141    0.373926    1.184126
      2          8           0        1.915066   -2.724972    0.738665
      3          8           0        3.679387   -1.848820   -1.077904
      4          8           0        4.394184    2.241003   -0.009122
      5          8           0       -4.380955    1.605883   -0.713941
      6          7           0       -0.084534    0.252956    0.590703
      7          7           0       -1.446951    2.079910    0.235105
      8          7           0       -1.757649   -1.558695    0.015643
      9          7           0       -3.908896   -0.632528   -0.615803
     10          6           0        1.530922   -1.605908   -0.027604
     11          6           0        1.074721   -0.512427    0.998632
     12          6           0        2.670952   -0.900865   -0.801029
     13          6           0        3.153782    0.229418    0.129969
     14          6           0        3.305986    1.561177   -0.607326
     15          6           0       -1.324325   -0.245209    0.182126
     16          6           0       -0.223522    1.660052    0.613619
     17          6           0       -2.158134    0.914486   -0.040641
     18          6           0       -3.536344    0.732330   -0.471208
     19          6           0       -3.019667   -1.664225   -0.366447
     20          1           0        0.710472   -1.929261   -0.721375
     21          1           0        0.878595   -0.980689    2.008226
     22          1           0        2.272378   -0.477313   -1.764293
     23          1           0        4.119053   -0.048610    0.638353
     24          1           0        2.357756    2.156145   -0.525878
     25          1           0        3.542884    1.377691   -1.691377
     26          1           0        2.832250   -2.954200    0.538423
     27          1           0        4.442394   -1.362063   -1.415320
     28          1           0        0.605297    2.301813    0.938428
     29          1           0        4.320028    3.168108   -0.263490
     30          1           0       -3.409140   -2.697610   -0.503930
     31          1           0       -4.841530   -0.837705   -0.895030
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.142638   0.000000
     3  O    3.504453   2.679626   0.000000
     4  O    3.126731   5.600547   4.287176   0.000000
     5  O    6.947906   7.778577   8.777047   8.826280   0.000000
     6  N    2.351986   3.590035   4.622641   4.936703   4.689535
     7  N    4.126126   5.885884   6.590770   5.848458   3.119899
     8  N    4.546386   3.920689   5.553501   7.230724   4.174755
     9  N    6.436346   6.334938   7.699022   8.807178   2.289750
    10  C    2.412461   1.409624   2.403755   4.795554   6.762910
    11  C    1.435177   2.380991   3.589183   4.428971   6.097913
    12  C    2.408119   2.503874   1.411459   3.669875   7.484703
    13  C    1.436869   3.260881   2.460546   2.367366   7.705783
    14  C    2.422487   4.702917   3.462506   1.415693   7.687811
    15  C    3.704693   4.117356   5.403367   6.238524   3.684083
    16  C    2.792081   4.880332   5.514175   4.695585   4.364585
    17  C    4.547787   5.517602   6.541286   6.685321   2.423282
    18  C    5.969783   6.567694   7.687470   8.085969   1.239105
    19  C    5.803413   5.167016   6.739256   8.387114   3.559138
    20  H    3.334533   2.053271   2.991328   5.609648   6.198381
    21  H    2.056462   2.393446   4.257028   5.177680   6.462462
    22  H    3.069996   3.382964   2.081306   3.869358   7.050516
    23  H    2.050567   3.468507   2.525787   2.395256   8.764484
    24  H    2.475720   5.061655   4.253374   2.102684   6.763755
    25  H    3.333375   5.038526   3.287150   2.073644   7.987157
    26  H    3.450830   0.966369   2.133546   5.452484   8.625144
    27  H    3.853885   3.589507   0.965899   3.868049   9.335530
    28  H    2.506494   5.198459   5.544671   3.906049   5.298807
    29  H    3.801051   6.443334   5.122817   0.964223   8.851585
    30  H    6.604046   5.467355   7.162200   9.248060   4.416852
    31  H    7.430156   7.202939   8.582647   9.775567   2.493200
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.306597   0.000000
     8  N    2.532209   3.658434   0.000000
     9  N    4.106761   3.760656   2.425773   0.000000
    10  C    2.539169   4.745735   3.289194   5.557434   0.000000
    11  C    1.447788   3.696216   3.175415   5.239968   1.567476
    12  C    3.295592   5.188037   4.551066   6.587923   1.547559
    13  C    3.271012   4.960052   5.228055   7.154058   2.454979
    14  C    3.826532   4.854811   5.980142   7.541018   3.676596
    15  C    1.397206   2.328953   1.393101   2.732529   3.169847
    16  C    1.414130   1.347714   3.615446   4.511030   3.762411
    17  C    2.266282   1.392849   2.506029   2.406083   4.467851
    18  C    3.643137   2.584649   2.941016   1.422161   5.598333
    19  C    3.634106   4.105343   1.322808   1.384668   4.563560
    20  H    2.667518   4.652180   2.602332   4.799085   1.122058
    21  H    2.111603   4.233130   3.354736   5.470540   2.227338
    22  H    3.410914   4.936637   4.536372   6.288980   2.199903
    23  H    4.214660   5.972739   6.099488   8.146278   3.093073
    24  H    3.291453   3.880812   5.570443   6.859717   3.883939
    25  H    4.430697   5.394710   6.295389   7.792745   3.964592
    26  H    4.335460   6.614063   4.825754   7.222565   1.957481
    27  H    5.208214   7.018224   6.366070   8.421134   3.234484
    28  H    2.189657   2.180740   4.619369   5.603921   4.130410
    29  H    5.350507   5.889891   7.704462   9.071061   5.534075
    30  H    4.577889   5.217380   2.072320   2.127636   5.081626
    31  H    5.101564   4.616584   3.295372   0.994923   6.476937
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.436723   0.000000
    13  C    2.372215   1.541888   0.000000
    14  C    3.443470   2.549989   1.529821   0.000000
    15  C    2.548236   4.166380   4.503491   5.032500   0.000000
    16  C    2.559948   4.115520   3.699569   3.736029   2.242315
    17  C    3.683411   5.214764   5.358626   5.531361   1.445599
    18  C    4.997176   6.427024   6.735883   6.893693   2.505086
    19  C    4.467000   5.758015   6.476402   7.104586   2.277877
    20  H    2.257990   2.215271   3.369635   4.351191   2.791549
    21  H    1.130051   3.333291   3.188837   4.381145   2.954391
    22  H    3.011539   1.125228   2.205576   2.561710   4.096180
    23  H    3.100466   2.212500   1.125835   2.191851   5.466001
    24  H    3.330404   3.085306   2.185423   1.122391   4.452583
    25  H    4.111024   2.597076   2.187974   1.124701   5.462009
    26  H    3.043510   2.456894   3.225777   4.682499   4.974203
    27  H    4.229689   1.930819   2.565394   3.238766   6.087220
    28  H    2.853758   4.189248   3.382781   3.198691   3.283711
    29  H    5.066686   4.423228   3.186039   1.930992   6.611205
    30  H    5.209388   6.346975   7.213963   7.952414   3.291109
    31  H    6.220433   7.513336   8.131075   8.498202   3.725862
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.174086   0.000000
    18  C    3.607258   1.455346   0.000000
    19  C    4.453064   2.738273   2.453856   0.000000
    20  H    3.941792   4.096242   5.018176   3.756349   0.000000
    21  H    3.183254   4.124471   5.345438   4.615489   2.894612
    22  H    4.056145   4.953536   6.072607   5.600757   2.373896
    23  H    4.666701   6.386835   7.774709   7.387907   4.123608
    24  H    2.864883   4.708549   6.063881   6.598282   4.409343
    25  H    4.424765   5.953242   7.212542   7.353623   4.460874
    26  H    5.534864   6.340818   7.427574   6.060343   2.671991
    27  H    5.917816   7.116136   8.302897   7.541472   3.838036
    28  H    1.097406   3.243424   4.647961   5.529243   4.546207
    29  H    4.866970   6.862584   8.227924   8.788240   6.262725
    30  H    5.512377   3.850570   3.432454   1.112868   4.196289
    31  H    5.462675   3.316741   2.085222   2.069232   5.660952
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.053137   0.000000
    23  H    3.639491   3.060508   0.000000
    24  H    4.295269   2.911368   3.052630   0.000000
    25  H    5.132977   2.249565   2.791764   1.835458   0.000000
    26  H    3.141948   3.427962   3.179355   5.241518   4.923645
    27  H    4.956489   2.369290   2.459122   4.185046   2.896822
    28  H    3.463233   4.219882   4.238044   2.288345   4.049604
    29  H    5.849502   4.442339   3.346788   2.223382   2.418348
    30  H    5.257701   6.228795   8.061992   7.537673   8.145474
    31  H    6.416321   7.175875   9.125020   7.805712   8.708648
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.990748   0.000000
    28  H    5.722325   5.804088   0.000000
    29  H    6.351315   4.675910   3.999287   0.000000
    30  H    6.333032   8.016291   6.571935   9.705900   0.000000
    31  H    8.088340   9.313265   6.548746  10.018959   2.379904
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        1.934404   -0.483713   -1.139210
      2          8           0        1.748355    2.631548   -0.769466
      3          8           0        3.426717    1.741062    1.120118
      4          8           0        4.041079   -2.392446    0.162752
      5          8           0       -4.726373   -1.463520    0.577596
      6          7           0       -0.350312   -0.277349   -0.620249
      7          7           0       -1.781506   -2.051675   -0.268336
      8          7           0       -1.980706    1.598979   -0.137245
      9          7           0       -4.179222    0.756006    0.446105
     10          6           0        1.304786    1.542803    0.008301
     11          6           0        0.845124    0.441475   -1.007951
     12          6           0        2.397070    0.819573    0.832190
     13          6           0        2.871383   -0.346171   -0.058588
     14          6           0        2.957625   -1.665119    0.711667
     15          6           0       -1.585271    0.268986   -0.261671
     16          6           0       -0.534062   -1.679487   -0.617179
     17          6           0       -2.462678   -0.858353   -0.040267
     18          6           0       -3.846836   -0.622899    0.342749
     19          6           0       -3.249783    1.753085    0.202632
     20          1           0        0.474323    1.907588    0.668813
     21          1           0        0.695383    0.892831   -2.033071
     22          1           0        1.955575    0.430714    1.791361
     23          1           0        3.860320   -0.110445   -0.542263
     24          1           0        1.993558   -2.231391    0.613305
     25          1           0        3.166932   -1.464835    1.798418
     26          1           0        2.665903    2.836020   -0.545488
     27          1           0        4.162823    1.238079    1.491762
     28          1           0        0.283108   -2.354382   -0.901870
     29          1           0        3.929135   -3.310758    0.434593
     30          1           0       -3.609598    2.801144    0.305496
     31          1           0       -5.112853    0.996913    0.691397
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7084735      0.2295515      0.1882641
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       862.9393109873 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.206334131401     A.U. after   14 cycles
             Convg  =    0.4178D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000188691   -0.000561753    0.000274455
      2        8          -0.001266500   -0.001246043   -0.001508833
      3        8           0.000047005   -0.000665207    0.001236926
      4        8           0.000637125   -0.000024050    0.000170936
      5        8           0.000469566   -0.000165234    0.000055106
      6        7          -0.000594927   -0.001696664   -0.000967610
      7        7           0.000546164    0.000441798    0.000215129
      8        7          -0.000324143    0.000274266    0.000175295
      9        7           0.000710496    0.000119933    0.000213421
     10        6           0.002153349    0.003228034   -0.001145098
     11        6           0.002769985    0.000370685   -0.000685808
     12        6          -0.002173426   -0.000556237    0.000563132
     13        6          -0.001637445   -0.000742670   -0.000669370
     14        6          -0.001074476   -0.000798658    0.000148675
     15        6          -0.001054067    0.000935435    0.000009109
     16        6           0.000062404    0.001386248    0.000278367
     17        6           0.000627331   -0.001633015    0.000284815
     18        6          -0.001419557    0.000657821   -0.000356295
     19        6           0.000380005   -0.000710122   -0.000026080
     20        1           0.001215931   -0.000978109    0.000786834
     21        1          -0.000523238    0.000276069    0.001386527
     22        1           0.000028154   -0.001142055    0.000034602
     23        1           0.000324740    0.000757862    0.000404758
     24        1           0.000370951    0.000355217   -0.000050170
     25        1          -0.000182531    0.000106680    0.000178642
     26        1           0.000371295    0.001386367   -0.000791268
     27        1          -0.000002565    0.000050611    0.000002279
     28        1           0.000011221    0.000000816   -0.000233438
     29        1          -0.000083018    0.000248312    0.000168742
     30        1          -0.000181958    0.000283940   -0.000061946
     31        1          -0.000396562    0.000039722   -0.000091832
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003228034 RMS     0.000872515

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003698672 RMS     0.000598989
 Search for a local minimum.
 Step number  13 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   12   13
 DE= -1.71D-04 DEPred=-3.92D-04 R= 4.35D-01
 Trust test= 4.35D-01 RLast= 5.70D-01 DXMaxT set to 1.50D+00
     Eigenvalues ---    0.00153   0.00354   0.00518   0.00925   0.01292
     Eigenvalues ---    0.01331   0.01393   0.01470   0.01619   0.01684
     Eigenvalues ---    0.01696   0.01988   0.02110   0.02125   0.02234
     Eigenvalues ---    0.02309   0.02384   0.02505   0.03211   0.03880
     Eigenvalues ---    0.04465   0.05001   0.05215   0.05548   0.05684
     Eigenvalues ---    0.05948   0.06065   0.06387   0.06933   0.07205
     Eigenvalues ---    0.07775   0.08519   0.10838   0.11244   0.13364
     Eigenvalues ---    0.13805   0.15043   0.15955   0.16001   0.16009
     Eigenvalues ---    0.16168   0.16630   0.17817   0.18913   0.20867
     Eigenvalues ---    0.22210   0.22342   0.23155   0.24119   0.24385
     Eigenvalues ---    0.24689   0.25296   0.25691   0.27034   0.27868
     Eigenvalues ---    0.30426   0.31466   0.33540   0.33934   0.34085
     Eigenvalues ---    0.34208   0.34311   0.34448   0.34664   0.35508
     Eigenvalues ---    0.35929   0.37666   0.39071   0.39638   0.41474
     Eigenvalues ---    0.41732   0.43127   0.44074   0.44952   0.46370
     Eigenvalues ---    0.47541   0.49980   0.52352   0.52841   0.52887
     Eigenvalues ---    0.52974   0.55172   0.58134   0.60114   0.63221
     Eigenvalues ---    0.85205   0.983871000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11
 RFO step:  Lambda=-1.27794085D-04.
 DIIS coeffs:      0.62913      0.39498     -0.02411
 Iteration  1 RMS(Cart)=  0.03714124 RMS(Int)=  0.00037021
 Iteration  2 RMS(Cart)=  0.00069556 RMS(Int)=  0.00003235
 Iteration  3 RMS(Cart)=  0.00000022 RMS(Int)=  0.00003235
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.71209  -0.00116  -0.00140  -0.00081  -0.00215   2.70994
    R2        2.71529  -0.00123  -0.00046  -0.00151  -0.00203   2.71326
    R3        2.66380  -0.00161  -0.00237   0.00217  -0.00021   2.66359
    R4        1.82617   0.00019  -0.00063   0.00101   0.00038   1.82655
    R5        2.66727   0.00020   0.00100   0.00022   0.00122   2.66849
    R6        1.82529   0.00002  -0.00068   0.00077   0.00009   1.82537
    R7        2.67527   0.00068   0.00030   0.00075   0.00105   2.67632
    R8        1.82212   0.00020  -0.00014   0.00056   0.00043   1.82255
    R9        2.34157  -0.00045   0.00030  -0.00067  -0.00038   2.34119
   R10        2.73592   0.00104   0.00128   0.00062   0.00190   2.73782
   R11        2.64034   0.00077   0.00146  -0.00143   0.00002   2.64036
   R12        2.67232   0.00110  -0.00160   0.00397   0.00237   2.67469
   R13        2.54681  -0.00057   0.00077  -0.00139  -0.00062   2.54619
   R14        2.63210   0.00060   0.00030   0.00081   0.00111   2.63321
   R15        2.63258   0.00005   0.00065  -0.00114  -0.00049   2.63209
   R16        2.49974  -0.00001  -0.00061   0.00074   0.00014   2.49988
   R17        2.68750  -0.00011  -0.00070   0.00071   0.00001   2.68751
   R18        2.61664   0.00023   0.00118  -0.00043   0.00075   2.61739
   R19        1.88013   0.00039  -0.00035   0.00114   0.00079   1.88092
   R20        2.96210   0.00059   0.00105  -0.00183  -0.00068   2.96142
   R21        2.92446  -0.00370  -0.00647   0.00131  -0.00514   2.91932
   R22        2.12038  -0.00109   0.00267  -0.00487  -0.00220   2.11818
   R23        2.13549   0.00122   0.00195   0.00068   0.00263   2.13812
   R24        2.91375  -0.00021  -0.00052   0.00052  -0.00012   2.91363
   R25        2.12637  -0.00047  -0.00017  -0.00090  -0.00107   2.12530
   R26        2.89094  -0.00043  -0.00127   0.00133   0.00005   2.89100
   R27        2.12752   0.00027   0.00266  -0.00244   0.00022   2.12774
   R28        2.12101  -0.00013  -0.00035  -0.00010  -0.00045   2.12056
   R29        2.12538  -0.00023   0.00073  -0.00140  -0.00067   2.12470
   R30        2.73179  -0.00052  -0.00116  -0.00002  -0.00118   2.73060
   R31        2.07380  -0.00006   0.00017  -0.00073  -0.00056   2.07324
   R32        2.75021   0.00046   0.00072   0.00024   0.00096   2.75117
   R33        2.10302  -0.00019  -0.00001  -0.00051  -0.00051   2.10250
    A1        1.94383  -0.00039  -0.00133   0.00110  -0.00015   1.94368
    A2        1.91168  -0.00289  -0.00687   0.00311  -0.00377   1.90791
    A3        1.86968  -0.00008  -0.00126   0.00237   0.00111   1.87079
    A4        1.86621   0.00013  -0.00037   0.00078   0.00041   1.86662
    A5        2.21981   0.00218  -0.00710   0.00831   0.00125   2.22106
    A6        2.21450  -0.00197   0.00740  -0.00836  -0.00095   2.21354
    A7        1.84658  -0.00022   0.00009  -0.00060  -0.00050   1.84607
    A8        1.83221   0.00009   0.00009  -0.00013  -0.00004   1.83217
    A9        1.98941   0.00014  -0.00042  -0.00021  -0.00064   1.98877
   A10        2.12766   0.00018  -0.00013   0.00117   0.00104   2.12870
   A11        2.06237  -0.00020   0.00063  -0.00182  -0.00119   2.06118
   A12        2.09310   0.00003  -0.00049   0.00064   0.00015   2.09325
   A13        1.85170   0.00096   0.00079   0.00376   0.00448   1.85618
   A14        2.01817  -0.00089  -0.00154   0.00010  -0.00147   2.01670
   A15        1.88241  -0.00065  -0.00101  -0.00802  -0.00899   1.87342
   A16        1.79649   0.00006   0.00435   0.00289   0.00736   1.80386
   A17        1.97472   0.00058  -0.00051   0.00109   0.00055   1.97527
   A18        1.94006   0.00005  -0.00182   0.00100  -0.00090   1.93916
   A19        1.90828  -0.00033  -0.00167   0.00205   0.00035   1.90863
   A20        1.86467  -0.00005   0.00400  -0.00283   0.00132   1.86599
   A21        1.84948  -0.00037   0.00183  -0.00208  -0.00030   1.84917
   A22        2.00134   0.00049  -0.00124  -0.00027  -0.00158   1.99975
   A23        1.90903  -0.00047  -0.00300  -0.00046  -0.00342   1.90561
   A24        1.92449   0.00066   0.00043   0.00339   0.00383   1.92831
   A25        1.89481  -0.00055  -0.00143  -0.00201  -0.00345   1.89137
   A26        1.96822  -0.00008  -0.00150  -0.00348  -0.00496   1.96326
   A27        1.91554   0.00032  -0.00195   0.00181  -0.00014   1.91540
   A28        1.83681   0.00034   0.00201  -0.00003   0.00195   1.83875
   A29        1.91600  -0.00032  -0.00008  -0.00046  -0.00052   1.91548
   A30        1.93038   0.00025   0.00303   0.00398   0.00700   1.93738
   A31        1.88206   0.00013   0.00313   0.00055   0.00361   1.88566
   A32        1.91017  -0.00034   0.00039   0.00083   0.00123   1.91139
   A33        1.84393  -0.00015  -0.00051  -0.00440  -0.00489   1.83904
   A34        1.95875   0.00058   0.00037   0.00214   0.00256   1.96131
   A35        1.93918   0.00015  -0.00085   0.00333   0.00249   1.94167
   A36        1.92549  -0.00041  -0.00245  -0.00278  -0.00524   1.92025
   A37        1.86593  -0.00053   0.00005  -0.00211  -0.00205   1.86388
   A38        1.94355  -0.00011  -0.00144  -0.00030  -0.00174   1.94181
   A39        1.90045   0.00014   0.00152  -0.00133   0.00019   1.90064
   A40        1.92030   0.00052   0.00308   0.00095   0.00403   1.92433
   A41        1.92140   0.00018  -0.00260   0.00339   0.00078   1.92218
   A42        1.91173  -0.00019  -0.00065  -0.00057  -0.00123   1.91050
   A43        2.27460   0.00027  -0.00063  -0.00048  -0.00111   2.27348
   A44        1.84506  -0.00006   0.00002   0.00047   0.00049   1.84555
   A45        2.16343  -0.00020   0.00062   0.00006   0.00068   2.16411
   A46        1.97649  -0.00006  -0.00009  -0.00015  -0.00025   1.97624
   A47        2.10884   0.00006   0.00221  -0.00140   0.00081   2.10965
   A48        2.19759   0.00000  -0.00214   0.00152  -0.00063   2.19696
   A49        1.92434   0.00025  -0.00010   0.00036   0.00027   1.92460
   A50        2.27422  -0.00068   0.00040  -0.00153  -0.00113   2.27308
   A51        2.08450   0.00042  -0.00027   0.00115   0.00088   2.08538
   A52        2.06929   0.00045   0.00067   0.00095   0.00161   2.07090
   A53        2.23346  -0.00004  -0.00080   0.00089   0.00009   2.23355
   A54        1.98043  -0.00041   0.00012  -0.00183  -0.00171   1.97872
   A55        2.22089  -0.00013   0.00009  -0.00032  -0.00023   2.22066
   A56        2.03047   0.00036   0.00094   0.00058   0.00153   2.03199
   A57        2.03183  -0.00023  -0.00103  -0.00026  -0.00129   2.03053
    D1       -1.87583  -0.00054  -0.02013   0.01903  -0.00113  -1.87696
    D2        0.29944  -0.00018  -0.02013   0.01815  -0.00201   0.29742
    D3        2.35160   0.00038  -0.01676   0.01967   0.00288   2.35448
    D4       -0.05120  -0.00020   0.00379  -0.02742  -0.02367  -0.07488
    D5        2.08411   0.00039   0.00645  -0.02397  -0.01754   2.06656
    D6       -2.12605  -0.00036   0.00349  -0.02927  -0.02579  -2.15184
    D7       -2.13561   0.00043  -0.03294   0.01468  -0.01832  -2.15393
    D8       -0.15680   0.00066  -0.02790   0.02071  -0.00714  -0.16394
    D9        2.02677  -0.00044  -0.03223   0.01561  -0.01661   2.01015
   D10       -2.96817  -0.00018  -0.00927   0.00498  -0.00429  -2.97246
   D11       -0.93984  -0.00016  -0.00857   0.00165  -0.00693  -0.94677
   D12        1.22077   0.00035  -0.00717   0.00569  -0.00149   1.21928
   D13       -2.83210   0.00005  -0.01968   0.01485  -0.00483  -2.83693
   D14       -0.73403   0.00028  -0.01672   0.01451  -0.00221  -0.73625
   D15        1.37573   0.00006  -0.01744   0.01273  -0.00472   1.37101
   D16        3.02086   0.00071   0.04546  -0.00643   0.03909   3.05995
   D17        0.92765   0.00069   0.04235  -0.00411   0.03819   0.96584
   D18       -1.24430  -0.00017   0.04506  -0.00803   0.03702  -1.20728
   D19       -0.20414   0.00054   0.05362  -0.01825   0.03544  -0.16870
   D20       -2.29735   0.00052   0.05052  -0.01592   0.03454  -2.26281
   D21        1.81389  -0.00034   0.05323  -0.01985   0.03337   1.84726
   D22       -0.04250  -0.00013   0.00535  -0.01051  -0.00509  -0.04759
   D23        3.08476  -0.00019   0.00598  -0.00645  -0.00039   3.08437
   D24       -3.11479   0.00011  -0.00172  -0.00028  -0.00201  -3.11680
   D25        0.01247   0.00005  -0.00109   0.00378   0.00269   0.01516
   D26       -3.08654  -0.00004  -0.00565   0.00726   0.00171  -3.08483
   D27        0.03139   0.00014  -0.00677   0.00557  -0.00113   0.03026
   D28       -0.01398  -0.00006   0.00083  -0.00206  -0.00123  -0.01521
   D29        3.10396   0.00011  -0.00029  -0.00376  -0.00407   3.09988
   D30        0.00892   0.00005  -0.00016  -0.00070  -0.00085   0.00807
   D31       -3.10759  -0.00014   0.00095   0.00115   0.00214  -3.10546
   D32       -0.00047  -0.00001  -0.00056   0.00315   0.00259   0.00212
   D33        3.12297   0.00002   0.00216   0.00146   0.00362   3.12660
   D34        3.12153   0.00003   0.00176   0.00497   0.00674   3.12827
   D35       -0.00343   0.00011   0.00104   0.00026   0.00129  -0.00214
   D36        0.00929  -0.00006  -0.00108  -0.00013  -0.00120   0.00809
   D37       -3.13383  -0.00004  -0.00062  -0.00050  -0.00112  -3.13495
   D38        3.13851  -0.00002   0.00092  -0.00386  -0.00295   3.13556
   D39       -0.00310   0.00002  -0.00038   0.00203   0.00164  -0.00145
   D40       -0.01512  -0.00003   0.00221  -0.00504  -0.00283  -0.01795
   D41        3.12646   0.00001   0.00091   0.00085   0.00176   3.12822
   D42       -0.00622   0.00000   0.00082  -0.00112  -0.00031  -0.00653
   D43        3.13690  -0.00002   0.00036  -0.00075  -0.00039   3.13651
   D44       -3.13557   0.00002  -0.00051   0.00009  -0.00042  -3.13599
   D45        0.00755   0.00000  -0.00096   0.00047  -0.00050   0.00705
   D46        1.71078  -0.00046   0.02752   0.00158   0.02909   1.73987
   D47       -2.45513  -0.00061   0.02750   0.00197   0.02948  -2.42564
   D48       -0.29138  -0.00034   0.02293   0.00387   0.02679  -0.26459
   D49       -0.41651   0.00009   0.02679  -0.00163   0.02511  -0.39140
   D50        1.70077  -0.00006   0.02677  -0.00124   0.02551   1.72627
   D51       -2.41867   0.00021   0.02219   0.00067   0.02281  -2.39586
   D52       -2.51191  -0.00031   0.02651  -0.00520   0.02127  -2.49065
   D53       -0.39464  -0.00046   0.02649  -0.00481   0.02166  -0.37298
   D54        1.76911  -0.00019   0.02191  -0.00291   0.01897   1.78808
   D55        0.47775  -0.00123  -0.02889  -0.02520  -0.05411   0.42364
   D56       -1.63368  -0.00104  -0.02749  -0.02004  -0.04757  -1.68125
   D57        2.57171  -0.00136  -0.03217  -0.02449  -0.05667   2.51504
   D58        2.48824  -0.00046  -0.02590  -0.01876  -0.04468   2.44356
   D59        0.37681  -0.00027  -0.02450  -0.01360  -0.03814   0.33867
   D60       -1.70098  -0.00059  -0.02918  -0.01805  -0.04724  -1.74822
   D61       -1.67581   0.00030  -0.02485  -0.01525  -0.04009  -1.71590
   D62        2.49594   0.00049  -0.02345  -0.01009  -0.03355   2.46239
   D63        0.41815   0.00017  -0.02813  -0.01454  -0.04265   0.37550
   D64       -2.28219   0.00060   0.01508   0.02957   0.04465  -2.23753
   D65        1.89589   0.00057   0.01226   0.02686   0.03912   1.93501
   D66       -0.26919   0.00057   0.01583   0.02641   0.04222  -0.22697
   D67       -0.21955   0.00010   0.01380   0.02527   0.03906  -0.18050
   D68       -2.32466   0.00008   0.01098   0.02256   0.03352  -2.29113
   D69        1.79344   0.00008   0.01454   0.02210   0.03663   1.83007
   D70        1.84861   0.00005   0.01646   0.02675   0.04320   1.89181
   D71       -0.25650   0.00002   0.01364   0.02404   0.03767  -0.21883
   D72       -2.42158   0.00002   0.01720   0.02359   0.04077  -2.38081
   D73        1.63896  -0.00025  -0.03186   0.02547  -0.00636   1.63260
   D74       -0.47392  -0.00008  -0.03193   0.02657  -0.00532  -0.47925
   D75       -2.58250  -0.00029  -0.03141   0.02449  -0.00690  -2.58940
   D76       -2.55544   0.00006  -0.02741   0.02808   0.00065  -2.55480
   D77        1.61485   0.00022  -0.02748   0.02918   0.00169   1.61654
   D78       -0.49372   0.00001  -0.02697   0.02710   0.00011  -0.49361
   D79       -0.38276   0.00036  -0.03008   0.03190   0.00181  -0.38095
   D80       -2.49565   0.00053  -0.03015   0.03300   0.00285  -2.49280
   D81        1.67896   0.00032  -0.02963   0.03092   0.00128   1.68024
   D82       -0.00785  -0.00003   0.00107  -0.00445  -0.00338  -0.01123
   D83       -3.13355  -0.00004  -0.00132  -0.00294  -0.00426  -3.13781
   D84        3.12057  -0.00008   0.00163  -0.00073   0.00093   3.12150
   D85       -0.00513  -0.00010  -0.00075   0.00078   0.00005  -0.00509
   D86        0.02750   0.00004  -0.00400   0.00655   0.00253   0.03003
   D87       -3.11408   0.00000  -0.00256  -0.00001  -0.00258  -3.11666
   D88       -3.13364   0.00007  -0.00107   0.00472   0.00364  -3.13000
   D89        0.00796   0.00003   0.00037  -0.00184  -0.00147   0.00649
         Item               Value     Threshold  Converged?
 Maximum Force            0.003699     0.000450     NO 
 RMS     Force            0.000599     0.000300     NO 
 Maximum Displacement     0.153584     0.001800     NO 
 RMS     Displacement     0.037018     0.001200     NO 
 Predicted change in Energy=-2.102396D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.184020    0.363198    1.182363
      2          8           0        1.886353   -2.745749    0.680546
      3          8           0        3.726512   -1.858742   -1.016826
      4          8           0        4.364974    2.267011    0.013946
      5          8           0       -4.382723    1.615647   -0.709696
      6          7           0       -0.083894    0.245387    0.569653
      7          7           0       -1.436838    2.078640    0.206507
      8          7           0       -1.777396   -1.560382    0.041540
      9          7           0       -3.927134   -0.625724   -0.583589
     10          6           0        1.540288   -1.599766   -0.063557
     11          6           0        1.075496   -0.522746    0.975601
     12          6           0        2.707862   -0.905332   -0.799126
     13          6           0        3.157958    0.235627    0.135142
     14          6           0        3.295724    1.570191   -0.599978
     15          6           0       -1.333327   -0.248091    0.185441
     16          6           0       -0.212028    1.654949    0.574990
     17          6           0       -2.159977    0.914420   -0.045135
     18          6           0       -3.544335    0.738366   -0.459954
     19          6           0       -3.043486   -1.661311   -0.328382
     20          1           0        0.732197   -1.898509   -0.780594
     21          1           0        0.870263   -1.003413    1.979097
     22          1           0        2.348893   -0.500961   -1.785273
     23          1           0        4.123521   -0.019571    0.655075
     24          1           0        2.338567    2.151929   -0.531765
     25          1           0        3.549809    1.392294   -1.680693
     26          1           0        2.799622   -2.992180    0.481884
     27          1           0        4.502920   -1.379562   -1.334046
     28          1           0        0.624174    2.295105    0.882585
     29          1           0        4.281867    3.192756   -0.243451
     30          1           0       -3.443267   -2.692527   -0.449374
     31          1           0       -4.864013   -0.827154   -0.852630
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.163222   0.000000
     3  O    3.486077   2.655944   0.000000
     4  O    3.121901   5.631668   4.300229   0.000000
     5  O    6.947707   7.762466   8.827537   8.801713   0.000000
     6  N    2.352174   3.583443   4.632868   4.918150   4.689807
     7  N    4.123791   5.877333   6.607550   5.808063   3.119620
     8  N    4.549116   3.903394   5.612679   7.237293   4.176032
     9  N    6.437604   6.315788   7.764427   8.802501   2.290678
    10  C    2.412454   1.409513   2.399035   4.789241   6.770409
    11  C    1.434041   2.384594   3.575268   4.419072   6.099599
    12  C    2.410368   2.500288   1.412103   3.670268   7.525937
    13  C    1.435793   3.286799   2.456963   2.366030   7.712333
    14  C    2.422696   4.717351   3.480937   1.416247   7.679366
    15  C    3.706650   4.104847   5.444411   6.231034   3.684238
    16  C    2.789008   4.876524   5.512895   4.651703   4.364248
    17  C    4.547626   5.504202   6.579162   6.663931   2.423626
    18  C    5.970930   6.552265   7.740820   8.069604   1.238906
    19  C    5.805842   5.147549   6.807776   8.392508   3.560535
    20  H    3.328108   2.045684   3.003883   5.583899   6.206184
    21  H    2.056300   2.398835   4.226737   5.174022   6.456233
    22  H    3.095289   3.366494   2.081326   3.868261   7.138036
    23  H    2.046023   3.526700   2.517026   2.387007   8.768850
    24  H    2.482273   5.065712   4.271670   2.101754   6.744998
    25  H    3.334893   5.046378   3.322827   2.073988   7.994860
    26  H    3.482556   0.966568   2.095218   5.507121   8.616148
    27  H    3.840160   3.573719   0.965945   3.890194   9.397646
    28  H    2.501050   5.200397   5.521478   3.840430   5.297740
    29  H    3.800040   6.469783   5.140444   0.964450   8.819285
    30  H    6.608054   5.448339   7.240368   9.261766   4.417093
    31  H    7.431883   7.183250   8.653800   9.772359   2.493861
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.307196   0.000000
     8  N    2.531335   3.658644   0.000000
     9  N    4.106008   3.760240   2.426055   0.000000
    10  C    2.538407   4.739925   3.319582   5.577803   0.000000
    11  C    1.448794   3.697369   3.176185   5.240990   1.567116
    12  C    3.315359   5.205183   4.610135   6.644382   1.544840
    13  C    3.270856   4.951156   5.252822   7.173356   2.454589
    14  C    3.813786   4.827638   5.995714   7.549304   3.663050
    15  C    1.397220   2.329127   1.392844   2.731639   3.185386
    16  C    1.415385   1.347388   3.615702   4.510630   3.751203
    17  C    2.266207   1.393435   2.505698   2.405165   4.473637
    18  C    3.643868   2.584966   2.942416   1.422168   5.610471
    19  C    3.633339   4.105443   1.322880   1.385065   4.591830
    20  H    2.661852   4.636463   2.662384   4.834062   1.120892
    21  H    2.111030   4.238377   3.327829   5.452066   2.230921
    22  H    3.467155   4.995327   4.635286   6.391254   2.196707
    23  H    4.216614   5.959975   6.129547   8.167910   3.112321
    24  H    3.273582   3.847610   5.572350   6.853981   3.864154
    25  H    4.425297   5.375802   6.329573   7.821810   3.950409
    26  H    4.336381   6.613368   4.815916   7.210034   1.955056
    27  H    5.225264   7.043663   6.431742   8.496897   3.231071
    28  H    2.191035   2.179842   4.619489   5.603152   4.111505
    29  H    5.329915   5.843570   7.706375   9.060032   5.524209
    30  H    4.577679   5.217276   2.073131   2.126927   5.116522
    31  H    5.101252   4.616376   3.296113   0.995338   6.498817
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.441443   0.000000
    13  C    2.370264   1.541827   0.000000
    14  C    3.433985   2.552147   1.529849   0.000000
    15  C    2.549944   4.211003   4.517539   5.034992   0.000000
    16  C    2.561360   4.119343   3.683035   3.700279   2.242904
    17  C    3.684512   5.251271   5.364112   5.522913   1.444973
    18  C    4.999406   6.473542   6.747416   6.891876   2.505632
    19  C    4.467965   5.819889   6.501626   7.120531   2.277246
    20  H    2.257166   2.211334   3.358188   4.316963   2.814869
    21  H    1.131444   3.332404   3.188878   4.376977   2.939987
    22  H    3.040467   1.124661   2.210236   2.567311   4.184065
    23  H    3.105862   2.214354   1.125952   2.188092   5.481785
    24  H    3.319848   3.091069   2.188236   1.122151   4.444916
    25  H    4.104328   2.600985   2.188306   1.124345   5.478899
    26  H    3.051962   2.450375   3.266094   4.715057   4.969825
    27  H    4.220882   1.932167   2.564424   3.270660   6.136028
    28  H    2.855281   4.172853   3.349654   3.140171   3.284154
    29  H    5.056863   4.424996   3.186081   1.931918   6.599528
    30  H    5.211307   6.415043   7.245131   7.975428   3.290913
    31  H    6.221965   7.572467   8.152129   8.508372   3.725406
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.174269   0.000000
    18  C    3.607701   1.455856   0.000000
    19  C    4.453180   2.737737   2.454916   0.000000
    20  H    3.918703   4.100992   5.034346   3.810057   0.000000
    21  H    3.195271   4.118003   5.335864   4.590721   2.904506
    22  H    4.095987   5.035999   6.166242   5.704971   2.361404
    23  H    4.648378   6.391008   7.785485   7.418119   4.134324
    24  H    2.824435   4.690963   6.050773   6.599141   4.364446
    25  H    4.394145   5.958613   7.228050   7.390859   4.424760
    26  H    5.538457   6.335368   7.419557   6.047284   2.657858
    27  H    5.923125   7.163647   8.367076   7.618332   3.846293
    28  H    1.097109   3.243217   4.647830   5.529141   4.512674
    29  H    4.819729   6.835752   8.204898   8.788059   6.229740
    30  H    5.512783   3.849715   3.432398   1.112596   4.263175
    31  H    5.462590   3.316162   2.084849   2.070017   5.698293
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.075450   0.000000
    23  H    3.647557   3.055543   0.000000
    24  H    4.291448   2.934146   3.051239   0.000000
    25  H    5.129663   2.244449   2.788964   1.834173   0.000000
    26  H    3.149487   3.398430   3.258697   5.263260   4.946021
    27  H    4.930984   2.369679   2.439288   4.218946   2.951571
    28  H    3.484698   4.232033   4.201775   2.227112   3.993094
    29  H    5.846930   4.444902   3.339381   2.223255   2.417279
    30  H    5.230403   6.335353   8.100665   7.543550   8.191765
    31  H    6.397786   7.280263   9.148832   7.800964   8.740940
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.966372   0.000000
    28  H    5.731362   5.784574   0.000000
    29  H    6.401296   4.705779   3.930960   0.000000
    30  H    6.319073   8.102370   6.572265   9.713735   0.000000
    31  H    8.074624   9.395549   6.548257  10.008890   2.379234
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        1.930136   -0.470672   -1.141710
      2          8           0        1.721366    2.655352   -0.705401
      3          8           0        3.480644    1.741266    1.061921
      4          8           0        4.011561   -2.422067    0.125569
      5          8           0       -4.727085   -1.471584    0.575911
      6          7           0       -0.349552   -0.267161   -0.599190
      7          7           0       -1.772684   -2.047971   -0.243431
      8          7           0       -1.996849    1.602719   -0.154649
      9          7           0       -4.193801    0.750891    0.422874
     10          6           0        1.315822    1.535699    0.048680
     11          6           0        0.846083    0.454798   -0.984205
     12          6           0        2.437684    0.817661    0.831224
     13          6           0        2.876748   -0.355020   -0.068373
     14          6           0        2.948560   -1.679095    0.694586
     15          6           0       -1.592600    0.274114   -0.261438
     16          6           0       -0.524228   -1.671630   -0.582813
     17          6           0       -2.463797   -0.856157   -0.034613
     18          6           0       -3.853076   -0.627087    0.335450
     19          6           0       -3.269159    1.751999    0.175434
     20          1           0        0.497487    1.874314    0.735752
     21          1           0        0.686350    0.922669   -2.001922
     22          1           0        2.036809    0.444130    1.813383
     23          1           0        3.865040   -0.141472   -0.563796
     24          1           0        1.975010   -2.230451    0.608388
     25          1           0        3.176716   -1.488997    1.779003
     26          1           0        2.636119    2.875563   -0.484069
     27          1           0        4.231101    1.243121    1.410799
     28          1           0        0.298882   -2.344516   -0.853669
     29          1           0        3.890260   -3.339520    0.397099
     30          1           0       -3.637830    2.797846    0.265741
     31          1           0       -5.130935    0.987919    0.660143
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7100859      0.2293546      0.1873508
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       862.7096704653 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.206611500322     A.U. after   13 cycles
             Convg  =    0.4407D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000243686   -0.000522536    0.000362049
      2        8          -0.000547511   -0.000886281   -0.000599955
      3        8           0.000574856   -0.000237463   -0.000035830
      4        8           0.000481904    0.000087949   -0.000028885
      5        8           0.000166952   -0.000097724    0.000198066
      6        7          -0.000046885   -0.000498801   -0.000659689
      7        7           0.000305090    0.000030577   -0.000084657
      8        7          -0.000262728   -0.000127423   -0.000077841
      9        7           0.000186495    0.000047847    0.000196374
     10        6           0.000714777    0.001477400   -0.000059013
     11        6           0.001391235    0.000128614   -0.000215967
     12        6          -0.001102697    0.000359505    0.000590911
     13        6          -0.000887944    0.000035109   -0.000846235
     14        6          -0.000682862   -0.000468213   -0.000027753
     15        6          -0.000186183    0.000807405   -0.000109801
     16        6          -0.000164139    0.000232306    0.000321167
     17        6           0.000156434   -0.000716380    0.000519552
     18        6          -0.000281500    0.000156738   -0.000562038
     19        6           0.000154477   -0.000217722    0.000001970
     20        1          -0.000410473   -0.000263820   -0.000099964
     21        1          -0.000241773    0.000185780    0.000468148
     22        1           0.000358909   -0.000553646   -0.000051030
     23        1           0.000604204    0.000260590    0.000292715
     24        1           0.000203034    0.000166107    0.000021603
     25        1          -0.000114870    0.000054333    0.000008329
     26        1           0.000186835    0.000435175    0.000337536
     27        1          -0.000118853   -0.000020080    0.000083869
     28        1           0.000083440    0.000021851   -0.000096123
     29        1          -0.000104735    0.000020096    0.000175142
     30        1          -0.000113876    0.000113284   -0.000027803
     31        1          -0.000057927   -0.000010577    0.000005153
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001477400 RMS     0.000419716

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000691570 RMS     0.000184029
 Search for a local minimum.
 Step number  14 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   12   13   14
 DE= -2.77D-04 DEPred=-2.10D-04 R= 1.32D+00
 SS=  1.41D+00  RLast= 2.22D-01 DXNew= 2.5227D+00 6.6734D-01
 Trust test= 1.32D+00 RLast= 2.22D-01 DXMaxT set to 1.50D+00
     Eigenvalues ---    0.00154   0.00210   0.00482   0.00749   0.01295
     Eigenvalues ---    0.01319   0.01364   0.01481   0.01637   0.01684
     Eigenvalues ---    0.01723   0.01987   0.02111   0.02127   0.02236
     Eigenvalues ---    0.02315   0.02392   0.02508   0.03163   0.03869
     Eigenvalues ---    0.04454   0.04972   0.05156   0.05550   0.05914
     Eigenvalues ---    0.05991   0.06042   0.06372   0.06927   0.07222
     Eigenvalues ---    0.07752   0.08307   0.10884   0.11216   0.13387
     Eigenvalues ---    0.13928   0.15053   0.15954   0.15997   0.16022
     Eigenvalues ---    0.16179   0.16682   0.17883   0.18892   0.20968
     Eigenvalues ---    0.22131   0.22337   0.23329   0.24106   0.24347
     Eigenvalues ---    0.24616   0.25286   0.25540   0.27021   0.28085
     Eigenvalues ---    0.30414   0.31608   0.33552   0.34053   0.34101
     Eigenvalues ---    0.34292   0.34405   0.34535   0.35210   0.35352
     Eigenvalues ---    0.36147   0.37294   0.39272   0.39748   0.41408
     Eigenvalues ---    0.41616   0.43163   0.44075   0.44997   0.46328
     Eigenvalues ---    0.47548   0.50129   0.52438   0.52852   0.52919
     Eigenvalues ---    0.53041   0.55375   0.58195   0.60292   0.63246
     Eigenvalues ---    0.85233   0.983551000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11
 RFO step:  Lambda=-2.89695717D-05.
 DIIS coeffs:      1.92033     -0.63831     -0.25519     -0.02683
 Iteration  1 RMS(Cart)=  0.07114552 RMS(Int)=  0.00158899
 Iteration  2 RMS(Cart)=  0.00219861 RMS(Int)=  0.00019444
 Iteration  3 RMS(Cart)=  0.00000457 RMS(Int)=  0.00019442
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00019442
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70994  -0.00063  -0.00065  -0.00166  -0.00215   2.70780
    R2        2.71326  -0.00016  -0.00149   0.00002  -0.00152   2.71174
    R3        2.66359   0.00014   0.00136   0.00095   0.00231   2.66591
    R4        1.82655   0.00000   0.00083   0.00003   0.00086   1.82741
    R5        2.66849   0.00050   0.00009   0.00148   0.00157   2.67006
    R6        1.82537  -0.00013   0.00064  -0.00030   0.00034   1.82571
    R7        2.67632   0.00040   0.00066   0.00150   0.00216   2.67848
    R8        1.82255  -0.00002   0.00048  -0.00018   0.00030   1.82285
    R9        2.34119  -0.00022  -0.00057  -0.00033  -0.00090   2.34029
   R10        2.73782   0.00002   0.00076   0.00126   0.00202   2.73984
   R11        2.64036   0.00011  -0.00119  -0.00048  -0.00165   2.63871
   R12        2.67469   0.00009   0.00351   0.00222   0.00575   2.68044
   R13        2.54619  -0.00029  -0.00123  -0.00121  -0.00245   2.54374
   R14        2.63321   0.00016   0.00074   0.00037   0.00109   2.63430
   R15        2.63209   0.00030  -0.00097   0.00098   0.00001   2.63210
   R16        2.49988  -0.00007   0.00063   0.00020   0.00082   2.50071
   R17        2.68751  -0.00009   0.00063   0.00029   0.00092   2.68843
   R18        2.61739  -0.00005  -0.00039  -0.00095  -0.00135   2.61605
   R19        1.88092   0.00006   0.00095  -0.00003   0.00092   1.88184
   R20        2.96142  -0.00027  -0.00116  -0.00142  -0.00241   2.95901
   R21        2.91932  -0.00069   0.00051   0.00004   0.00048   2.91980
   R22        2.11818   0.00043  -0.00414   0.00227  -0.00188   2.11630
   R23        2.13812   0.00038   0.00075   0.00173   0.00247   2.14059
   R24        2.91363  -0.00023   0.00045  -0.00041  -0.00017   2.91346
   R25        2.12530  -0.00027  -0.00081  -0.00131  -0.00212   2.12318
   R26        2.89100  -0.00021   0.00107   0.00032   0.00139   2.89238
   R27        2.12774   0.00059  -0.00200   0.00268   0.00067   2.12841
   R28        2.12056  -0.00009  -0.00005  -0.00003  -0.00008   2.12048
   R29        2.12470  -0.00004  -0.00118  -0.00013  -0.00131   2.12340
   R30        2.73060  -0.00047   0.00001  -0.00072  -0.00072   2.72988
   R31        2.07324   0.00005  -0.00058   0.00031  -0.00028   2.07296
   R32        2.75117   0.00007   0.00016  -0.00053  -0.00037   2.75080
   R33        2.10250  -0.00006  -0.00042  -0.00005  -0.00047   2.10203
    A1        1.94368  -0.00023   0.00091  -0.00209  -0.00248   1.94120
    A2        1.90791  -0.00025   0.00096   0.00081   0.00176   1.90967
    A3        1.87079  -0.00009   0.00183  -0.00034   0.00150   1.87229
    A4        1.86662   0.00002   0.00067   0.00062   0.00130   1.86791
    A5        2.22106   0.00059   0.00737   0.00598   0.01313   2.23419
    A6        2.21354  -0.00060  -0.00737  -0.00654  -0.01403   2.19952
    A7        1.84607  -0.00001  -0.00051  -0.00073  -0.00131   1.84477
    A8        1.83217   0.00003  -0.00008   0.00020   0.00010   1.83228
    A9        1.98877   0.00005  -0.00017   0.00084   0.00068   1.98945
   A10        2.12870   0.00006   0.00098   0.00007   0.00105   2.12974
   A11        2.06118  -0.00003  -0.00157  -0.00041  -0.00198   2.05920
   A12        2.09325  -0.00003   0.00058   0.00036   0.00094   2.09419
   A13        1.85618  -0.00002   0.00365  -0.00147   0.00237   1.85855
   A14        2.01670   0.00019  -0.00104   0.00259   0.00160   2.01831
   A15        1.87342  -0.00023  -0.00676  -0.00428  -0.01118   1.86224
   A16        1.80386  -0.00011   0.00321   0.00105   0.00363   1.80748
   A17        1.97527   0.00021   0.00126   0.00215   0.00361   1.97888
   A18        1.93916  -0.00001   0.00042   0.00032   0.00095   1.94011
   A19        1.90863  -0.00019   0.00129  -0.00018   0.00122   1.90985
   A20        1.86599   0.00027  -0.00210   0.00033  -0.00217   1.86382
   A21        1.84917  -0.00011  -0.00199  -0.00220  -0.00404   1.84514
   A22        1.99975  -0.00012  -0.00011  -0.00014  -0.00010   1.99965
   A23        1.90561  -0.00006  -0.00019  -0.00097  -0.00126   1.90435
   A24        1.92831   0.00021   0.00294   0.00298   0.00596   1.93427
   A25        1.89137   0.00016  -0.00258   0.00101  -0.00125   1.89012
   A26        1.96326  -0.00013  -0.00295  -0.00104  -0.00365   1.95960
   A27        1.91540  -0.00011   0.00174  -0.00443  -0.00288   1.91252
   A28        1.83875   0.00008   0.00020   0.00360   0.00278   1.84153
   A29        1.91548  -0.00012  -0.00036  -0.00073  -0.00083   1.91465
   A30        1.93738   0.00012   0.00376   0.00191   0.00589   1.94327
   A31        1.88566   0.00002   0.00083   0.00059   0.00063   1.88629
   A32        1.91139  -0.00014   0.00053   0.00098   0.00179   1.91319
   A33        1.83904   0.00001  -0.00386  -0.00184  -0.00550   1.83354
   A34        1.96131   0.00020   0.00179   0.00205   0.00415   1.96546
   A35        1.94167   0.00004   0.00291   0.00093   0.00395   1.94562
   A36        1.92025  -0.00015  -0.00248  -0.00288  -0.00555   1.91470
   A37        1.86388  -0.00025  -0.00180  -0.00209  -0.00388   1.85999
   A38        1.94181  -0.00003  -0.00030  -0.00042  -0.00072   1.94109
   A39        1.90064   0.00004  -0.00102  -0.00112  -0.00213   1.89851
   A40        1.92433   0.00019   0.00078   0.00124   0.00201   1.92634
   A41        1.92218   0.00014   0.00285   0.00318   0.00602   1.92820
   A42        1.91050  -0.00009  -0.00048  -0.00077  -0.00127   1.90924
   A43        2.27348   0.00011  -0.00036   0.00089   0.00050   2.27399
   A44        1.84555  -0.00001   0.00039   0.00061   0.00103   1.84658
   A45        2.16411  -0.00010   0.00001  -0.00153  -0.00153   2.16258
   A46        1.97624  -0.00008  -0.00015  -0.00012  -0.00025   1.97599
   A47        2.10965   0.00002  -0.00127  -0.00105  -0.00234   2.10730
   A48        2.19696   0.00005   0.00139   0.00129   0.00266   2.19962
   A49        1.92460   0.00006   0.00032  -0.00003   0.00027   1.92488
   A50        2.27308  -0.00020  -0.00134  -0.00104  -0.00239   2.27070
   A51        2.08538   0.00014   0.00101   0.00115   0.00216   2.08754
   A52        2.07090   0.00013   0.00075  -0.00039   0.00034   2.07124
   A53        2.23355  -0.00007   0.00081   0.00073   0.00151   2.23506
   A54        1.97872  -0.00007  -0.00156  -0.00027  -0.00185   1.97687
   A55        2.22066  -0.00008  -0.00026  -0.00031  -0.00057   2.22008
   A56        2.03199   0.00020   0.00043   0.00044   0.00088   2.03287
   A57        2.03053  -0.00012  -0.00017  -0.00013  -0.00030   2.03023
    D1       -1.87696   0.00015   0.01566   0.02794   0.04363  -1.83333
    D2        0.29742   0.00006   0.01498   0.02787   0.04286   0.34029
    D3        2.35448   0.00038   0.01631   0.03037   0.04668   2.40116
    D4       -0.07488  -0.00015  -0.02523  -0.04622  -0.07156  -0.14643
    D5        2.06656   0.00002  -0.02222  -0.04273  -0.06495   2.00162
    D6       -2.15184  -0.00022  -0.02700  -0.04663  -0.07357  -2.22541
    D7       -2.15393   0.00038   0.01060   0.05461   0.06549  -2.08843
    D8       -0.16394   0.00033   0.01637   0.05632   0.07239  -0.09155
    D9        2.01015   0.00027   0.01074   0.05516   0.06592   2.07607
   D10       -2.97246  -0.00005   0.00353   0.00369   0.00764  -2.96481
   D11       -0.94677   0.00007   0.00046   0.00814   0.00818  -0.93859
   D12        1.21928   0.00005   0.00451   0.00658   0.01108   1.23036
   D13       -2.83693   0.00011   0.01199   0.02452   0.03652  -2.80041
   D14       -0.73625   0.00017   0.01163   0.02448   0.03612  -0.70013
   D15        1.37101   0.00007   0.01017   0.02252   0.03270   1.40370
   D16        3.05995   0.00021   0.00070  -0.03038  -0.02986   3.03008
   D17        0.96584   0.00008   0.00253  -0.03058  -0.02789   0.93795
   D18       -1.20728  -0.00006  -0.00108  -0.03365  -0.03471  -1.24199
   D19       -0.16870   0.00010  -0.00932  -0.05267  -0.06217  -0.23087
   D20       -2.26281  -0.00003  -0.00749  -0.05287  -0.06020  -2.32300
   D21        1.84726  -0.00017  -0.01111  -0.05594  -0.06702   1.78024
   D22       -0.04759  -0.00008  -0.00883  -0.01374  -0.02287  -0.07046
   D23        3.08437  -0.00014  -0.00542  -0.01676  -0.02256   3.06182
   D24       -3.11680   0.00004  -0.00022   0.00511   0.00495  -3.11185
   D25        0.01516  -0.00002   0.00319   0.00209   0.00527   0.02043
   D26       -3.08483   0.00003   0.00626   0.01178   0.01765  -3.06719
   D27        0.03026   0.00012   0.00484   0.01625   0.02080   0.05106
   D28       -0.01521  -0.00003  -0.00173  -0.00628  -0.00799  -0.02321
   D29        3.09988   0.00006  -0.00315  -0.00181  -0.00484   3.09504
   D30        0.00807   0.00007  -0.00059   0.00765   0.00702   0.01509
   D31       -3.10546  -0.00003   0.00097   0.00295   0.00376  -3.10170
   D32        0.00212  -0.00008   0.00266  -0.00607  -0.00338  -0.00126
   D33        3.12660   0.00000   0.00141  -0.00048   0.00092   3.12751
   D34        3.12827  -0.00006   0.00430  -0.00441  -0.00014   3.12814
   D35       -0.00214   0.00000   0.00035  -0.00091  -0.00052  -0.00266
   D36        0.00809   0.00001  -0.00016   0.00157   0.00138   0.00947
   D37       -3.13495   0.00003  -0.00040   0.00317   0.00276  -3.13219
   D38        3.13556   0.00004  -0.00325   0.00509   0.00187   3.13742
   D39       -0.00145  -0.00008   0.00165  -0.00971  -0.00805  -0.00950
   D40       -0.01795   0.00006  -0.00425   0.00637   0.00214  -0.01581
   D41        3.12822  -0.00007   0.00065  -0.00843  -0.00778   3.12045
   D42       -0.00653   0.00004  -0.00092   0.00423   0.00330  -0.00323
   D43        3.13651   0.00002  -0.00069   0.00262   0.00192   3.13843
   D44       -3.13599   0.00002   0.00011   0.00293   0.00305  -3.13295
   D45        0.00705   0.00000   0.00034   0.00132   0.00167   0.00871
   D46        1.73987   0.00017   0.00299   0.00470   0.00771   1.74758
   D47       -2.42564   0.00005   0.00305   0.00462   0.00763  -2.41801
   D48       -0.26459   0.00005   0.00503   0.00561   0.01067  -0.25392
   D49       -0.39140   0.00002   0.00094   0.00191   0.00295  -0.38844
   D50        1.72627  -0.00010   0.00100   0.00183   0.00287   1.72914
   D51       -2.39586  -0.00010   0.00299   0.00282   0.00591  -2.38995
   D52       -2.49065  -0.00001  -0.00225  -0.00027  -0.00243  -2.49307
   D53       -0.37298  -0.00013  -0.00219  -0.00035  -0.00251  -0.37548
   D54        1.78808  -0.00013  -0.00020   0.00064   0.00053   1.78860
   D55        0.42364  -0.00020  -0.02565  -0.02691  -0.05257   0.37107
   D56       -1.68125  -0.00018  -0.02096  -0.02818  -0.04917  -1.73042
   D57        2.51504  -0.00030  -0.02532  -0.03211  -0.05730   2.45774
   D58        2.44356  -0.00021  -0.01970  -0.02674  -0.04653   2.39703
   D59        0.33867  -0.00018  -0.01500  -0.02801  -0.04313   0.29554
   D60       -1.74822  -0.00030  -0.01936  -0.03194  -0.05126  -1.79948
   D61       -1.71590  -0.00003  -0.01606  -0.02338  -0.03954  -1.75544
   D62        2.46239  -0.00001  -0.01137  -0.02465  -0.03613   2.42626
   D63        0.37550  -0.00013  -0.01572  -0.02858  -0.04426   0.33123
   D64       -2.23753  -0.00001   0.02936   0.04242   0.07190  -2.16563
   D65        1.93501   0.00003   0.02705   0.03951   0.06661   2.00162
   D66       -0.22697   0.00005   0.02678   0.04106   0.06780  -0.15918
   D67       -0.18050   0.00017   0.02480   0.04529   0.07017  -0.11033
   D68       -2.29113   0.00020   0.02249   0.04238   0.06487  -2.22626
   D69        1.83007   0.00022   0.02223   0.04393   0.06606   1.89613
   D70        1.89181   0.00014   0.02642   0.04754   0.07394   1.96575
   D71       -0.21883   0.00017   0.02411   0.04463   0.06865  -0.15018
   D72       -2.38081   0.00019   0.02384   0.04618   0.06984  -2.31097
   D73        1.63260   0.00000   0.02070   0.04788   0.06887   1.70147
   D74       -0.47925   0.00008   0.02173   0.04895   0.07097  -0.40828
   D75       -2.58940  -0.00002   0.01998   0.04704   0.06730  -2.52210
   D76       -2.55480   0.00006   0.02324   0.05062   0.07361  -2.48119
   D77        1.61654   0.00014   0.02427   0.05169   0.07571   1.69225
   D78       -0.49361   0.00004   0.02252   0.04978   0.07204  -0.42157
   D79       -0.38095   0.00015   0.02646   0.05116   0.07759  -0.30336
   D80       -2.49280   0.00022   0.02749   0.05223   0.07969  -2.41311
   D81        1.68024   0.00012   0.02574   0.05032   0.07602   1.75626
   D82       -0.01123   0.00006  -0.00376   0.00241  -0.00137  -0.01259
   D83       -3.13781  -0.00001  -0.00263  -0.00247  -0.00510   3.14028
   D84        3.12150   0.00000  -0.00062  -0.00036  -0.00106   3.12043
   D85       -0.00509  -0.00006   0.00050  -0.00523  -0.00479  -0.00988
   D86        0.03003  -0.00013   0.00539  -0.01249  -0.00707   0.02296
   D87       -3.11666   0.00001  -0.00007   0.00399   0.00397  -3.11269
   D88       -3.13000  -0.00005   0.00403  -0.00648  -0.00246  -3.13246
   D89        0.00649   0.00009  -0.00143   0.01000   0.00858   0.01508
         Item               Value     Threshold  Converged?
 Maximum Force            0.000692     0.000450     NO 
 RMS     Force            0.000184     0.000300     YES
 Maximum Displacement     0.375391     0.001800     NO 
 RMS     Displacement     0.071225     0.001200     NO 
 Predicted change in Energy=-1.825501D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.206337    0.337672    1.196743
      2          8           0        1.888501   -2.774025    0.701003
      3          8           0        3.763012   -1.886451   -0.939392
      4          8           0        4.311280    2.283848   -0.134682
      5          8           0       -4.351331    1.661740   -0.661871
      6          7           0       -0.064083    0.228799    0.587974
      7          7           0       -1.414221    2.078974    0.299551
      8          7           0       -1.755980   -1.548476   -0.031654
      9          7           0       -3.899757   -0.584011   -0.629040
     10          6           0        1.554126   -1.622322   -0.041932
     11          6           0        1.094037   -0.542795    0.994791
     12          6           0        2.726940   -0.939046   -0.780143
     13          6           0        3.147491    0.241569    0.117766
     14          6           0        3.196550    1.569829   -0.641183
     15          6           0       -1.310757   -0.244848    0.174154
     16          6           0       -0.194666    1.639269    0.661904
     17          6           0       -2.135380    0.926864   -0.010038
     18          6           0       -3.515282    0.773620   -0.447460
     19          6           0       -3.020189   -1.631152   -0.413892
     20          1           0        0.747010   -1.923960   -0.757298
     21          1           0        0.889275   -1.014989    2.003867
     22          1           0        2.383644   -0.583360   -1.789090
     23          1           0        4.141047    0.049916    0.612424
     24          1           0        2.243829    2.142568   -0.488145
     25          1           0        3.351161    1.389560   -1.739452
     26          1           0        2.818167   -2.994294    0.551548
     27          1           0        4.542507   -1.409228   -1.252507
     28          1           0        0.638898    2.262103    1.009143
     29          1           0        4.178776    3.212054   -0.361284
     30          1           0       -3.421717   -2.654912   -0.581228
     31          1           0       -4.836622   -0.770716   -0.910279
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.166928   0.000000
     3  O    3.454422   2.644329   0.000000
     4  O    3.160867   5.670124   4.282470   0.000000
     5  O    6.943386   7.776178   8.860544   8.700907   0.000000
     6  N    2.353138   3.583618   4.631823   4.887664   4.689982
     7  N    4.116495   5.883939   6.638020   5.745598   3.118498
     8  N    4.557024   3.914205   5.603346   7.176975   4.175944
     9  N    6.439516   6.330017   7.778862   8.711495   2.290938
    10  C    2.408583   1.410737   2.398828   4.782119   6.785560
    11  C    1.432905   2.386602   3.559480   4.429026   6.103814
    12  C    2.410210   2.502783   1.412933   3.648808   7.541883
    13  C    1.434990   3.319492   2.454571   2.364115   7.671835
    14  C    2.424191   4.730912   3.515064   1.417388   7.548469
    15  C    3.708769   4.112123   5.447749   6.172275   3.684984
    16  C    2.782987   4.880397   5.536972   4.620993   4.362425
    17  C    4.544664   5.513055   6.600717   6.589110   2.423916
    18  C    5.969118   6.565487   7.764762   7.977073   1.238430
    19  C    5.812658   5.161821   6.808315   8.315986   3.560417
    20  H    3.326092   2.037708   3.021727   5.549534   6.233734
    21  H    2.053240   2.406266   4.204829   5.212086   6.460262
    22  H    3.129686   3.353318   2.079107   3.830630   7.188254
    23  H    2.041405   3.613371   2.510092   2.361694   8.737407
    24  H    2.469393   5.070820   4.329495   2.102201   6.614946
    25  H    3.322398   5.042880   3.397346   2.072889   7.782265
    26  H    3.448566   0.967024   2.083975   5.528026   8.634393
    27  H    3.808960   3.566879   0.966124   3.865463   9.427622
    28  H    2.489075   5.197984   5.546835   3.846453   5.296707
    29  H    3.818381   6.496688   5.147992   0.964610   8.675054
    30  H    6.617532   5.464130   7.234580   9.186403   4.416353
    31  H    7.434469   7.199774   8.671759   9.675537   2.492801
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.308507   0.000000
     8  N    2.530842   3.658536   0.000000
     9  N    4.105384   3.759210   2.425457   0.000000
    10  C    2.538116   4.756815   3.310946   5.582798   0.000000
    11  C    1.449863   3.694373   3.191799   5.251334   1.565840
    12  C    3.320454   5.236736   4.585652   6.637921   1.545093
    13  C    3.245838   4.921211   5.222127   7.134634   2.457316
    14  C    3.733754   4.733225   5.884123   7.415979   3.639572
    15  C    1.396347   2.329502   1.392848   2.731863   3.186171
    16  C    1.418429   1.346089   3.616689   4.509680   3.767178
    17  C    2.266094   1.394013   2.504340   2.403941   4.484621
    18  C    3.644135   2.583879   2.942816   1.422657   5.621734
    19  C    3.633417   4.105261   1.323317   1.384353   4.589422
    20  H    2.664958   4.670260   2.632965   4.837805   1.119898
    21  H    2.112026   4.217036   3.380137   5.482041   2.235213
    22  H    3.507336   5.086671   4.599621   6.389589   2.195473
    23  H    4.209004   5.922497   6.143665   8.160737   3.149082
    24  H    3.185436   3.742438   5.461745   6.722926   3.853465
    25  H    4.292804   5.228928   6.134453   7.596302   3.896452
    26  H    4.324005   6.611706   4.832529   7.234208   1.957632
    27  H    5.224096   7.075242   6.417228   8.505382   3.231303
    28  H    2.192234   2.179990   4.619438   5.602089   4.126882
    29  H    5.272832   5.744754   7.615289   8.929978   5.510169
    30  H    4.577831   5.216847   2.073865   2.125898   5.110392
    31  H    5.101070   4.614894   3.296550   0.995826   6.505453
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.444131   0.000000
    13  C    2.366658   1.541738   0.000000
    14  C    3.400023   2.556227   1.530583   0.000000
    15  C    2.558369   4.206612   4.485059   4.926829   0.000000
    16  C    2.555968   4.154875   3.663285   3.633621   2.243536
    17  C    3.687644   5.264678   5.328667   5.407516   1.444590
    18  C    5.005882   6.481453   6.707838   6.761668   2.506713
    19  C    4.482830   5.800228   6.467613   6.996126   2.278112
    20  H    2.257844   2.211493   3.349263   4.268524   2.814502
    21  H    1.132753   3.336689   3.199352   4.359024   2.963293
    22  H    3.068342   1.123538   2.213610   2.571912   4.197322
    23  H    3.127583   2.217428   1.126308   2.184889   5.477328
    24  H    3.276019   3.132891   2.190326   1.122108   4.332837
    25  H    4.037907   2.594674   2.192857   1.123653   5.297797
    26  H    3.029675   2.450666   3.281376   4.732546   4.974926
    27  H    4.206305   1.934033   2.559072   3.325672   6.136110
    28  H    2.841621   4.220050   3.342177   3.121603   3.283773
    29  H    5.045141   4.417568   3.180695   1.933912   6.509365
    30  H    5.228471   6.386685   7.213369   7.851974   3.291681
    31  H    6.233294   7.566553   8.113424   8.371524   3.726158
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.173798   0.000000
    18  C    3.606456   1.455662   0.000000
    19  C    4.453827   2.736683   2.455437   0.000000
    20  H    3.949365   4.122350   5.053718   3.794134   0.000000
    21  H    3.165576   4.120090   5.348667   4.637793   2.910413
    22  H    4.194655   5.085999   6.199894   5.673663   2.353800
    23  H    4.618105   6.367890   7.763148   7.427154   4.158343
    24  H    2.742659   4.569901   5.919716   6.477373   4.341609
    25  H    4.289726   5.771230   7.014033   7.174671   4.327314
    26  H    5.528041   6.342593   7.436919   6.072614   2.673646
    27  H    5.949715   7.182982   8.386947   7.612286   3.862122
    28  H    1.096962   3.243179   4.646986   5.529139   4.544791
    29  H    4.758945   6.724138   8.071674   8.676665   6.189708
    30  H    5.513550   3.848382   3.432416   1.112345   4.235986
    31  H    5.461460   3.314954   2.084494   2.070308   5.703535
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.099508   0.000000
    23  H    3.693800   3.042494   0.000000
    24  H    4.244421   3.023688   3.031481   0.000000
    25  H    5.084798   2.197946   2.819554   1.832750   0.000000
    26  H    3.122099   3.388214   3.319778   5.272397   4.975031
    27  H    4.909736   2.372903   2.401716   4.299235   3.080524
    28  H    3.433874   4.355560   4.161274   2.198173   3.958848
    29  H    5.855139   4.434670   3.308874   2.214478   2.430181
    30  H    5.287411   6.281121   8.120117   7.424480   7.973150
    31  H    6.429448   7.275964   9.142789   7.667999   8.508472
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.956417   0.000000
    28  H    5.708617   5.816519   0.000000
    29  H    6.418977   4.720468   3.912955   0.000000
    30  H    6.350946   8.088957   6.572284   9.604019   0.000000
    31  H    8.104136   9.407065   6.547021   9.871234   2.379165
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.938660   -0.469327    1.156893
      2          8           0       -1.753449    2.661775    0.719475
      3          8           0       -3.536994    1.716041   -0.988456
      4          8           0       -3.911308   -2.488341   -0.265541
      5          8           0        4.723963   -1.455134   -0.530782
      6          7           0        0.340464   -0.244628    0.616187
      7          7           0        1.783654   -2.024827    0.338162
      8          7           0        1.963864    1.619705    0.073973
      9          7           0        4.166638    0.766300   -0.475875
     10          6           0       -1.344437    1.539687   -0.031396
     11          6           0       -0.863680    0.465231    1.001207
     12          6           0       -2.462484    0.815274   -0.814026
     13          6           0       -2.852362   -0.398741    0.052645
     14          6           0       -2.817458   -1.714729   -0.728150
     15          6           0        1.574727    0.293466    0.246274
     16          6           0        0.535018   -1.648552    0.671750
     17          6           0        2.458369   -0.835320    0.067784
     18          6           0        3.841379   -0.610638   -0.326869
     19          6           0        3.233109    1.767585   -0.269997
     20          1           0       -0.532451    1.890674   -0.718170
     21          1           0       -0.709979    0.929185    2.023093
     22          1           0       -2.074428    0.493171   -1.818018
     23          1           0       -3.867431   -0.261955    0.521147
     24          1           0       -1.843599   -2.245061   -0.556475
     25          1           0       -2.949209   -1.523171   -1.827488
     26          1           0       -2.687831    2.841081    0.546522
     27          1           0       -4.284032    1.208482   -1.331553
     28          1           0       -0.277862   -2.315302    0.984791
     29          1           0       -3.728982   -3.405387   -0.502725
     30          1           0        3.590676    2.811613   -0.409507
     31          1           0        5.101284    1.001137   -0.726789
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7023908      0.2316486      0.1887336
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       863.4044509948 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.206914315442     A.U. after   18 cycles
             Convg  =    0.9653D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000535397   -0.000174671    0.000397885
      2        8          -0.000145887   -0.000243331   -0.001329167
      3        8           0.000553532   -0.000222900   -0.000245693
      4        8           0.000112362    0.000307851   -0.000354007
      5        8          -0.000145059    0.000414699   -0.000366850
      6        7           0.000710502    0.002318214    0.000582635
      7        7          -0.000517740    0.000129222    0.000098367
      8        7          -0.000716838   -0.000431018   -0.000185179
      9        7          -0.000730787    0.000622096   -0.000404770
     10        6           0.001593035   -0.000803118    0.001339006
     11        6          -0.000442957   -0.000219171    0.000112462
     12        6          -0.000612688   -0.000121089    0.001022198
     13        6          -0.000296313    0.000700377   -0.001052203
     14        6          -0.000015932   -0.000024543    0.000283481
     15        6          -0.000064962   -0.000091970   -0.000118216
     16        6           0.000328778   -0.001888715   -0.000017752
     17        6           0.000327139    0.000334632   -0.000363018
     18        6           0.000075726   -0.000974434    0.000987474
     19        6           0.000885972   -0.000085667    0.000246407
     20        1          -0.001053213    0.000169830   -0.000747645
     21        1           0.000012187    0.000070494   -0.000410044
     22        1           0.000265162   -0.000004311   -0.000445696
     23        1           0.000665684   -0.000209827    0.000196098
     24        1           0.000120809   -0.000032767    0.000007751
     25        1          -0.000006531    0.000052747   -0.000209749
     26        1          -0.000243338    0.000669122    0.000837970
     27        1          -0.000355026   -0.000023463    0.000092038
     28        1           0.000038149    0.000223182   -0.000071632
     29        1          -0.000056603   -0.000273441    0.000153175
     30        1          -0.000050513   -0.000073352   -0.000061046
     31        1           0.000300747   -0.000114680    0.000025721
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002318214 RMS     0.000579647

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001344643 RMS     0.000255752
 Search for a local minimum.
 Step number  15 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   13   14   15
 DE= -3.03D-04 DEPred=-1.83D-04 R= 1.66D+00
 SS=  1.41D+00  RLast= 4.10D-01 DXNew= 2.5227D+00 1.2314D+00
 Trust test= 1.66D+00 RLast= 4.10D-01 DXMaxT set to 1.50D+00
     Eigenvalues ---    0.00069   0.00163   0.00477   0.00710   0.01306
     Eigenvalues ---    0.01324   0.01369   0.01530   0.01644   0.01685
     Eigenvalues ---    0.01821   0.02005   0.02113   0.02150   0.02241
     Eigenvalues ---    0.02332   0.02404   0.02529   0.03175   0.03856
     Eigenvalues ---    0.04443   0.05005   0.05209   0.05566   0.05880
     Eigenvalues ---    0.06018   0.06179   0.06398   0.06950   0.07255
     Eigenvalues ---    0.07828   0.08499   0.10937   0.11207   0.13377
     Eigenvalues ---    0.13948   0.15050   0.15970   0.16002   0.16051
     Eigenvalues ---    0.16178   0.16910   0.17901   0.18843   0.21104
     Eigenvalues ---    0.22256   0.22399   0.23410   0.24330   0.24473
     Eigenvalues ---    0.25009   0.25452   0.26151   0.27042   0.28105
     Eigenvalues ---    0.30464   0.31596   0.33552   0.34059   0.34116
     Eigenvalues ---    0.34284   0.34441   0.34686   0.35045   0.35713
     Eigenvalues ---    0.36241   0.37528   0.39370   0.40911   0.41409
     Eigenvalues ---    0.42932   0.43736   0.44284   0.45679   0.47167
     Eigenvalues ---    0.47665   0.50569   0.52677   0.52847   0.52933
     Eigenvalues ---    0.54432   0.55411   0.58726   0.60826   0.63952
     Eigenvalues ---    0.85413   0.985681000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-3.62092350D-05.
 DIIS coeffs:      1.67939      0.02320     -0.53406     -0.12468     -0.04384
 Iteration  1 RMS(Cart)=  0.12921150 RMS(Int)=  0.00528669
 Iteration  2 RMS(Cart)=  0.00716460 RMS(Int)=  0.00064254
 Iteration  3 RMS(Cart)=  0.00004593 RMS(Int)=  0.00064174
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00064174
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70780   0.00007  -0.00201  -0.00108  -0.00245   2.70535
    R2        2.71174   0.00077  -0.00221   0.00099  -0.00163   2.71011
    R3        2.66591  -0.00070   0.00219  -0.00080   0.00139   2.66730
    R4        1.82741  -0.00052   0.00114  -0.00072   0.00042   1.82783
    R5        2.67006   0.00033   0.00114   0.00177   0.00291   2.67297
    R6        1.82571  -0.00033   0.00065  -0.00060   0.00005   1.82576
    R7        2.67848  -0.00001   0.00197   0.00120   0.00317   2.68164
    R8        1.82285  -0.00029   0.00055  -0.00063  -0.00008   1.82277
    R9        2.34029   0.00046  -0.00100   0.00020  -0.00080   2.33949
   R10        2.73984  -0.00025   0.00211   0.00012   0.00223   2.74207
   R11        2.63871   0.00041  -0.00189   0.00032  -0.00149   2.63722
   R12        2.68044  -0.00134   0.00644   0.00005   0.00655   2.68699
   R13        2.54374   0.00051  -0.00255  -0.00036  -0.00292   2.54082
   R14        2.63430  -0.00016   0.00133   0.00027   0.00151   2.63581
   R15        2.63210   0.00043  -0.00066   0.00114   0.00048   2.63258
   R16        2.50071  -0.00050   0.00098  -0.00054   0.00044   2.50114
   R17        2.68843  -0.00021   0.00107  -0.00006   0.00101   2.68944
   R18        2.61605   0.00040  -0.00114   0.00020  -0.00095   2.61510
   R19        1.88184  -0.00027   0.00129  -0.00041   0.00088   1.88272
   R20        2.95901   0.00015  -0.00227   0.00011  -0.00133   2.95767
   R21        2.91980  -0.00020   0.00004  -0.00051  -0.00059   2.91921
   R22        2.11630   0.00119  -0.00414   0.00300  -0.00115   2.11516
   R23        2.14059  -0.00040   0.00241   0.00047   0.00287   2.14346
   R24        2.91346  -0.00007   0.00023  -0.00057  -0.00126   2.91220
   R25        2.12318   0.00032  -0.00206   0.00030  -0.00177   2.12141
   R26        2.89238   0.00009   0.00162   0.00098   0.00260   2.89499
   R27        2.12841   0.00071  -0.00082   0.00311   0.00229   2.13070
   R28        2.12048  -0.00012  -0.00009  -0.00014  -0.00023   2.12025
   R29        2.12340   0.00020  -0.00170   0.00020  -0.00150   2.12190
   R30        2.72988  -0.00016  -0.00054  -0.00022  -0.00078   2.72910
   R31        2.07296   0.00013  -0.00059   0.00064   0.00005   2.07301
   R32        2.75080   0.00008  -0.00012  -0.00004  -0.00015   2.75065
   R33        2.10203   0.00009  -0.00063   0.00020  -0.00043   2.10160
    A1        1.94120  -0.00001  -0.00114  -0.00171  -0.00719   1.93401
    A2        1.90967   0.00002   0.00070   0.00163   0.00233   1.91200
    A3        1.87229  -0.00030   0.00219  -0.00105   0.00114   1.87343
    A4        1.86791  -0.00008   0.00135   0.00035   0.00170   1.86962
    A5        2.23419  -0.00082   0.01402   0.00548   0.01874   2.25293
    A6        2.19952   0.00066  -0.01461  -0.00702  -0.02199   2.17753
    A7        1.84477   0.00016  -0.00125  -0.00038  -0.00186   1.84291
    A8        1.83228  -0.00008   0.00003  -0.00022  -0.00021   1.83206
    A9        1.98945   0.00004   0.00032   0.00091   0.00124   1.99069
   A10        2.12974  -0.00020   0.00141  -0.00081   0.00060   2.13034
   A11        2.05920   0.00026  -0.00246   0.00072  -0.00174   2.05745
   A12        2.09419  -0.00006   0.00105   0.00007   0.00112   2.09531
   A13        1.85855  -0.00015   0.00456   0.00139   0.00645   1.86500
   A14        2.01831   0.00016  -0.00029   0.00369   0.00365   2.02196
   A15        1.86224   0.00012  -0.01254  -0.00584  -0.01876   1.84348
   A16        1.80748   0.00008   0.00536   0.00142   0.00497   1.81245
   A17        1.97888  -0.00004   0.00352   0.00197   0.00611   1.98500
   A18        1.94011  -0.00017   0.00067  -0.00199  -0.00079   1.93932
   A19        1.90985  -0.00019   0.00147  -0.00160   0.00022   1.91007
   A20        1.86382  -0.00007  -0.00269  -0.00211  -0.00585   1.85798
   A21        1.84514   0.00020  -0.00418  -0.00125  -0.00504   1.84009
   A22        1.99965   0.00046  -0.00013   0.00458   0.00474   2.00440
   A23        1.90435  -0.00018  -0.00107  -0.00151  -0.00285   1.90150
   A24        1.93427  -0.00022   0.00623   0.00139   0.00783   1.94210
   A25        1.89012   0.00001  -0.00322   0.00065  -0.00152   1.88860
   A26        1.95960  -0.00002  -0.00471  -0.00135  -0.00488   1.95473
   A27        1.91252  -0.00011  -0.00070  -0.00443  -0.00579   1.90673
   A28        1.84153   0.00024   0.00226   0.00407   0.00290   1.84443
   A29        1.91465   0.00000  -0.00082  -0.00003   0.00016   1.91480
   A30        1.94327  -0.00011   0.00708   0.00143   0.00923   1.95251
   A31        1.88629  -0.00025   0.00141  -0.00218  -0.00361   1.88268
   A32        1.91319   0.00019   0.00154   0.00207   0.00466   1.91785
   A33        1.83354   0.00006  -0.00663  -0.00233  -0.00823   1.82531
   A34        1.96546   0.00014   0.00411   0.00420   0.00942   1.97488
   A35        1.94562  -0.00014   0.00478  -0.00053   0.00468   1.95030
   A36        1.91470   0.00000  -0.00575  -0.00162  -0.00806   1.90664
   A37        1.85999   0.00027  -0.00395  -0.00071  -0.00465   1.85535
   A38        1.94109  -0.00005  -0.00081  -0.00029  -0.00110   1.93999
   A39        1.89851  -0.00018  -0.00205  -0.00294  -0.00496   1.89354
   A40        1.92634  -0.00011   0.00208   0.00001   0.00207   1.92841
   A41        1.92820   0.00008   0.00600   0.00489   0.01087   1.93907
   A42        1.90924  -0.00001  -0.00124  -0.00092  -0.00222   1.90702
   A43        2.27399   0.00016   0.00007   0.00160   0.00158   2.27557
   A44        1.84658  -0.00011   0.00098   0.00012   0.00122   1.84781
   A45        2.16258  -0.00006  -0.00102  -0.00172  -0.00279   2.15979
   A46        1.97599   0.00011  -0.00029   0.00045   0.00027   1.97626
   A47        2.10730   0.00012  -0.00243  -0.00066  -0.00316   2.10415
   A48        2.19962  -0.00023   0.00275   0.00021   0.00292   2.20254
   A49        1.92488  -0.00008   0.00041   0.00005   0.00042   1.92530
   A50        2.27070   0.00017  -0.00259  -0.00110  -0.00370   2.26700
   A51        2.08754  -0.00009   0.00220   0.00102   0.00326   2.09081
   A52        2.07124   0.00001   0.00078  -0.00025   0.00046   2.07170
   A53        2.23506  -0.00022   0.00160   0.00001   0.00154   2.23661
   A54        1.97687   0.00021  -0.00239   0.00036  -0.00207   1.97480
   A55        2.22008   0.00010  -0.00056   0.00037  -0.00019   2.21989
   A56        2.03287  -0.00002   0.00093  -0.00003   0.00090   2.03377
   A57        2.03023  -0.00008  -0.00036  -0.00034  -0.00070   2.02953
    D1       -1.83333  -0.00027   0.03967   0.02973   0.06936  -1.76397
    D2        0.34029   0.00013   0.03870   0.03301   0.07158   0.41187
    D3        2.40116  -0.00007   0.04247   0.03298   0.07531   2.47648
    D4       -0.14643  -0.00023  -0.06765  -0.05493  -0.12278  -0.26922
    D5        2.00162  -0.00010  -0.06080  -0.04987  -0.11058   1.89104
    D6       -2.22541   0.00003  -0.07042  -0.05202  -0.12219  -2.34760
    D7       -2.08843   0.00051   0.04952   0.09829   0.14859  -1.93984
    D8       -0.09155   0.00059   0.05893   0.10297   0.16108   0.06954
    D9        2.07607   0.00057   0.04961   0.09834   0.14798   2.22406
   D10       -2.96481  -0.00012   0.00691   0.00442   0.01278  -2.95204
   D11       -0.93859   0.00017   0.00497   0.00903   0.01262  -0.92597
   D12        1.23036  -0.00007   0.01026   0.00664   0.01684   1.24720
   D13       -2.80041   0.00012   0.03215   0.03401   0.06616  -2.73425
   D14       -0.70013   0.00012   0.03174   0.03342   0.06516  -0.63497
   D15        1.40370  -0.00003   0.02834   0.03018   0.05852   1.46223
   D16        3.03008  -0.00006  -0.01434  -0.04431  -0.05914   2.97095
   D17        0.93795  -0.00013  -0.01186  -0.04348  -0.05494   0.88300
   D18       -1.24199  -0.00003  -0.01912  -0.04752  -0.06660  -1.30859
   D19       -0.23087  -0.00008  -0.04312  -0.06854  -0.11210  -0.34297
   D20       -2.32300  -0.00016  -0.04064  -0.06771  -0.10791  -2.43091
   D21        1.78024  -0.00005  -0.04790  -0.07174  -0.11957   1.66068
   D22       -0.07046  -0.00005  -0.02165  -0.02081  -0.04328  -0.11374
   D23        3.06182  -0.00004  -0.01895  -0.02133  -0.04129   3.02052
   D24       -3.11185  -0.00007   0.00312   0.00001   0.00329  -3.10856
   D25        0.02043  -0.00006   0.00582  -0.00051   0.00528   0.02571
   D26       -3.06719   0.00019   0.01623   0.02063   0.03574  -3.03145
   D27        0.05106   0.00012   0.01731   0.02069   0.03717   0.08823
   D28       -0.02321   0.00010  -0.00663   0.00127  -0.00528  -0.02849
   D29        3.09504   0.00003  -0.00556   0.00134  -0.00385   3.09119
   D30        0.01509  -0.00009   0.00433  -0.00146   0.00277   0.01786
   D31       -3.10170  -0.00002   0.00329  -0.00151   0.00134  -3.10035
   D32       -0.00126   0.00005  -0.00040   0.00109   0.00076  -0.00050
   D33        3.12751  -0.00001   0.00184  -0.00172   0.00010   3.12761
   D34        3.12814   0.00007   0.00316   0.00470   0.00778   3.13591
   D35       -0.00266   0.00007   0.00002   0.00529   0.00545   0.00280
   D36        0.00947  -0.00008   0.00073  -0.00425  -0.00358   0.00589
   D37       -3.13219  -0.00011   0.00157  -0.00555  -0.00402  -3.13621
   D38        3.13742  -0.00013  -0.00103  -0.01042  -0.01136   3.12606
   D39       -0.00950   0.00017  -0.00433   0.01068   0.00639  -0.00311
   D40       -0.01581  -0.00013  -0.00149  -0.01215  -0.01360  -0.02942
   D41        3.12045   0.00017  -0.00479   0.00896   0.00415   3.12460
   D42       -0.00323  -0.00004   0.00164  -0.00417  -0.00256  -0.00579
   D43        3.13843  -0.00002   0.00080  -0.00287  -0.00212   3.13632
   D44       -3.13295  -0.00004   0.00213  -0.00241  -0.00025  -3.13320
   D45        0.00871  -0.00001   0.00130  -0.00111   0.00019   0.00890
   D46        1.74758   0.00014   0.00970   0.00795   0.01767   1.76526
   D47       -2.41801   0.00013   0.00955   0.00730   0.01672  -2.40129
   D48       -0.25392   0.00006   0.01300   0.00991   0.02297  -0.23096
   D49       -0.38844  -0.00002   0.00529   0.00235   0.00782  -0.38062
   D50        1.72914  -0.00003   0.00514   0.00169   0.00687   1.73602
   D51       -2.38995  -0.00010   0.00858   0.00431   0.01312  -2.37684
   D52       -2.49307   0.00016  -0.00078   0.00280   0.00222  -2.49085
   D53       -0.37548   0.00016  -0.00093   0.00214   0.00127  -0.37421
   D54        1.78860   0.00008   0.00252   0.00475   0.00752   1.79612
   D55        0.37107   0.00009  -0.05797  -0.03629  -0.09431   0.27676
   D56       -1.73042  -0.00002  -0.05201  -0.03726  -0.08939  -1.81981
   D57        2.45774  -0.00004  -0.06124  -0.04128  -0.10213   2.35561
   D58        2.39703   0.00004  -0.04914  -0.03181  -0.08128   2.31575
   D59        0.29554  -0.00008  -0.04318  -0.03278  -0.07636   0.21919
   D60       -1.79948  -0.00009  -0.05241  -0.03679  -0.08910  -1.88858
   D61       -1.75544  -0.00005  -0.04138  -0.02964  -0.07134  -1.82678
   D62        2.42626  -0.00017  -0.03543  -0.03061  -0.06641   2.35984
   D63        0.33123  -0.00018  -0.04466  -0.03463  -0.07916   0.25208
   D64       -2.16563   0.00004   0.07305   0.05092   0.12433  -2.04130
   D65        2.00162  -0.00012   0.06761   0.04715   0.11494   2.11656
   D66       -0.15918  -0.00011   0.06848   0.04654   0.11485  -0.04433
   D67       -0.11033   0.00019   0.06806   0.05347   0.12168   0.01135
   D68       -2.22626   0.00003   0.06262   0.04970   0.11229  -2.11397
   D69        1.89613   0.00004   0.06349   0.04909   0.11220   2.00832
   D70        1.96575   0.00028   0.07211   0.05664   0.12863   2.09438
   D71       -0.15018   0.00012   0.06667   0.05287   0.11924  -0.03094
   D72       -2.31097   0.00013   0.06755   0.05226   0.11914  -2.19183
   D73        1.70147   0.00017   0.05962   0.06952   0.13019   1.83166
   D74       -0.40828   0.00013   0.06183   0.07030   0.13318  -0.27510
   D75       -2.52210   0.00016   0.05811   0.06822   0.12735  -2.39475
   D76       -2.48119   0.00007   0.06510   0.07095   0.13513  -2.34606
   D77        1.69225   0.00003   0.06731   0.07172   0.13812   1.83037
   D78       -0.42157   0.00006   0.06359   0.06965   0.13229  -0.28928
   D79       -0.30336  -0.00001   0.06998   0.07207   0.14195  -0.16142
   D80       -2.41311  -0.00006   0.07219   0.07285   0.14494  -2.26817
   D81        1.75626  -0.00002   0.06847   0.07077   0.13910   1.89536
   D82       -0.01259   0.00002  -0.00359  -0.00034  -0.00398  -0.01658
   D83        3.14028   0.00006  -0.00551   0.00214  -0.00334   3.13694
   D84        3.12043   0.00003  -0.00110  -0.00080  -0.00213   3.11830
   D85       -0.00988   0.00007  -0.00302   0.00168  -0.00149  -0.01137
   D86        0.02296   0.00021  -0.00119   0.01725   0.01617   0.03913
   D87       -3.11269  -0.00012   0.00248  -0.00627  -0.00363  -3.11632
   D88       -3.13246   0.00015   0.00121   0.01422   0.01543  -3.11703
   D89        0.01508  -0.00018   0.00488  -0.00930  -0.00437   0.01070
         Item               Value     Threshold  Converged?
 Maximum Force            0.001345     0.000450     NO 
 RMS     Force            0.000256     0.000300     YES
 Maximum Displacement     0.674058     0.001800     NO 
 RMS     Displacement     0.129635     0.001200     NO 
 Predicted change in Energy=-2.857062D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.246227    0.299168    1.215263
      2          8           0        1.889898   -2.820380    0.733461
      3          8           0        3.825367   -1.924904   -0.802375
      4          8           0        4.199354    2.294391   -0.419659
      5          8           0       -4.302966    1.731391   -0.566024
      6          7           0       -0.029464    0.207204    0.623254
      7          7           0       -1.387626    2.070871    0.482061
      8          7           0       -1.707998   -1.515640   -0.165244
      9          7           0       -3.845218   -0.508971   -0.712953
     10          6           0        1.578898   -1.658660   -0.005421
     11          6           0        1.126206   -0.572235    1.026274
     12          6           0        2.760891   -0.995129   -0.746344
     13          6           0        3.125946    0.250948    0.083675
     14          6           0        3.023341    1.555995   -0.712079
     15          6           0       -1.268996   -0.233521    0.157527
     16          6           0       -0.171672    1.608048    0.821250
     17          6           0       -2.097589    0.945567    0.063555
     18          6           0       -3.471115    0.828945   -0.403933
     19          6           0       -2.965390   -1.568187   -0.575101
     20          1           0        0.774134   -1.963152   -0.721280
     21          1           0        0.924860   -1.030024    2.044342
     22          1           0        2.449693   -0.725483   -1.790703
     23          1           0        4.158101    0.167951    0.529848
     24          1           0        2.103359    2.125606   -0.415378
     25          1           0        2.994465    1.354879   -1.816406
     26          1           0        2.843334   -2.979746    0.699878
     27          1           0        4.608187   -1.448308   -1.108153
     28          1           0        0.654764    2.199734    1.233918
     29          1           0        4.000824    3.223111   -0.588343
     30          1           0       -3.360231   -2.573867   -0.838764
     31          1           0       -4.776984   -0.671803   -1.025842
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.176584   0.000000
     3  O    3.392793   2.628062   0.000000
     4  O    3.235520   5.729237   4.253091   0.000000
     5  O    6.936583   7.794796   8.915950   8.522197   0.000000
     6  N    2.353232   3.586413   4.630122   4.829795   4.690453
     7  N    4.108699   5.893191   6.692629   5.663692   3.116558
     8  N    4.564562   3.931269   5.584941   7.034051   4.175846
     9  N    6.440250   6.350298   7.800689   8.524084   2.291363
    10  C    2.401768   1.411474   2.398467   4.760777   6.811978
    11  C    1.431610   2.392304   3.529751   4.444379   6.108848
    12  C    2.405823   2.505991   1.414472   3.605113   7.573935
    13  C    1.434127   3.373883   2.451245   2.362459   7.602799
    14  C    2.428615   4.746256   3.573242   1.419065   7.329862
    15  C    3.709361   4.123367   5.452956   6.051970   3.686377
    16  C    2.777526   4.885565   5.576220   4.595302   4.359740
    17  C    4.540154   5.525503   6.638588   6.457888   2.424372
    18  C    5.965774   6.584200   7.809039   7.809217   1.238006
    19  C    5.818365   5.182098   6.803917   8.141083   3.560395
    20  H    3.321950   2.023868   3.052550   5.472639   6.280979
    21  H    2.049423   2.419728   4.161436   5.276869   6.462940
    22  H    3.182317   3.327667   2.075544   3.749762   7.289339
    23  H    2.035257   3.757170   2.503112   2.329165   8.673807
    24  H    2.452606   5.082143   4.418338   2.102785   6.420210
    25  H    3.296271   5.015444   3.532087   2.070107   7.413347
    26  H    3.372452   0.967246   2.081789   5.559557   8.652567
    27  H    3.745770   3.558542   0.966152   3.827397   9.476974
    28  H    2.478962   5.193993   5.586757   3.912467   5.295113
    29  H    3.857596   6.536586   5.155449   0.964567   8.436744
    30  H    6.626140   5.486029   7.214936   9.001273   4.415698
    31  H    7.435780   7.222108   8.696013   9.473141   2.492282
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.310366   0.000000
     8  N    2.531284   3.658510   0.000000
     9  N    4.105890   3.758112   2.425093   0.000000
    10  C    2.542344   4.790334   3.293886   5.589582   0.000000
    11  C    1.451043   3.688025   3.215966   5.267255   1.565134
    12  C    3.332789   5.302784   4.536472   6.624058   1.544780
    13  C    3.201511   4.882946   5.152650   7.057565   2.459247
    14  C    3.594715   4.598663   5.667411   7.172252   3.594411
    15  C    1.395558   2.330153   1.393102   2.733226   3.188742
    16  C    1.421896   1.344543   3.618133   4.508934   3.797270
    17  C    2.266182   1.394813   2.502332   2.402676   4.505920
    18  C    3.645084   2.582303   2.943235   1.423189   5.643547
    19  C    3.634244   4.104836   1.323548   1.383850   4.580750
    20  H    2.676563   4.732291   2.582717   4.842843   1.119292
    21  H    2.112098   4.171794   3.471316   5.534241   2.241535
    22  H    3.583757   5.264035   4.533526   6.390174   2.194615
    23  H    4.188790   5.863316   6.142373   8.127478   3.205512
    24  H    3.050895   3.604909   5.277090   6.512689   3.842369
    25  H    4.051326   4.999831   5.751467   7.174455   3.790108
    26  H    4.291327   6.592207   4.858669   7.268944   1.959977
    27  H    5.219799   7.131842   6.386533   8.514611   3.230613
    28  H    2.193457   2.180196   4.619990   5.601539   4.156584
    29  H    5.177537   5.613271   7.431381   8.689324   5.480622
    30  H    4.578849   5.216257   2.074451   2.124814   5.091862
    31  H    5.102070   4.613434   3.297175   0.996293   6.512479
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.448103   0.000000
    13  C    2.359043   1.541072   0.000000
    14  C    3.339216   2.564818   1.531960   0.000000
    15  C    2.570300   4.199645   4.422181   4.731041   0.000000
    16  C    2.545615   4.223009   3.641432   3.544280   2.244108
    17  C    3.690990   5.294059   5.269556   5.215185   1.444176
    18  C    5.014395   6.502490   6.640260   6.542287   2.508664
    19  C    4.505273   5.757431   6.391214   6.756048   2.279436
    20  H    2.261095   2.210180   3.328845   4.176532   2.817500
    21  H    1.134272   3.340682   3.214013   4.323075   3.001249
    22  H    3.116162   1.122604   2.219016   2.587981   4.226852
    23  H    3.160174   2.221175   1.127520   2.180993   5.454648
    24  H    3.211158   3.206381   2.192962   1.121987   4.155295
    25  H    3.909602   2.592707   2.201422   1.122862   4.959488
    26  H    2.975091   2.457043   3.301054   4.753838   4.974651
    27  H    4.177018   1.936177   2.550483   3.419715   6.133428
    28  H    2.819431   4.308637   3.350756   3.132325   3.283322
    29  H    5.027432   4.399540   3.170296   1.936506   6.346309
    30  H    5.254808   6.322111   7.134491   7.604065   3.292883
    31  H    6.250499   7.549981   8.033604   8.118288   3.728059
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.173048   0.000000
    18  C    3.604774   1.455582   0.000000
    19  C    4.454562   2.734944   2.455871   0.000000
    20  H    4.003425   4.162139   5.091037   3.763164   0.000000
    21  H    3.107694   4.118455   5.364179   4.720715   2.922689
    22  H    4.374839   5.187336   6.276571   5.613462   2.341578
    23  H    4.572278   6.321057   7.714518   7.414797   4.190245
    24  H    2.640622   4.389742   5.723305   6.273901   4.310262
    25  H    4.128649   5.443418   6.638931   6.753149   4.139867
    26  H    5.491160   6.342373   7.456325   6.112229   2.708273
    27  H    5.992576   7.216022   8.423593   7.593259   3.887762
    28  H    1.096989   3.243167   4.645912   5.529494   4.600725
    29  H    4.690961   6.542386   7.848306   8.454872   6.109544
    30  H    5.514613   3.846408   3.432274   1.112119   4.180879
    31  H    5.460619   3.313884   2.084301   2.070880   5.707473
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.138289   0.000000
    23  H    3.765990   3.016926   0.000000
    24  H    4.170981   3.184365   2.991292   0.000000
    25  H    4.987625   2.150662   2.875370   1.830565   0.000000
    26  H    3.047875   3.382255   3.415483   5.277877   5.014330
    27  H    4.866219   2.376436   2.344764   4.418933   3.311130
    28  H    3.340820   4.574604   4.110623   2.196383   3.936045
    29  H    5.872116   4.409430   3.257159   2.198820   2.451772
    30  H    5.390525   6.170731   8.118865   7.219080   7.534785
    31  H    6.485783   7.267238   9.108298   7.452334   8.070182
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.954486   0.000000
    28  H    5.648190   5.867117   0.000000
    29  H    6.440088   4.739330   3.945130   0.000000
    30  H    6.404402   8.052027   6.572934   9.372982   0.000000
    31  H    8.147021   9.417599   6.546459   9.613099   2.379083
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        1.953338    0.480272    1.177887
      2          8           0        1.816275   -2.663546    0.743945
      3          8           0        3.640232   -1.649976   -0.853731
      4          8           0        3.711084    2.590394   -0.532756
      5          8           0       -4.727330    1.401516   -0.445740
      6          7           0       -0.323773    0.212793    0.647864
      7          7           0       -1.819121    1.969324    0.520102
      8          7           0       -1.890074   -1.639844   -0.074517
      9          7           0       -4.109191   -0.800964   -0.577388
     10          6           0        1.401419   -1.538431   -0.000549
     11          6           0        0.896297   -0.473743    1.029468
     12          6           0        2.511744   -0.800317   -0.780749
     13          6           0        2.804891    0.480867    0.023947
     14          6           0        2.585740    1.763430   -0.784698
     15          6           0       -1.538886   -0.324464    0.220739
     16          6           0       -0.563988    1.602045    0.832424
     17          6           0       -2.454485    0.789033    0.134449
     18          6           0       -3.827178    0.565087   -0.294831
     19          6           0       -3.150245   -1.790536   -0.450069
     20          1           0        0.603257   -1.911401   -0.690944
     21          1           0        0.755520   -0.930636    2.058061
     22          1           0        2.154778   -0.569112   -1.819671
     23          1           0        3.851464    0.480343    0.443455
     24          1           0        1.634095    2.267974   -0.470592
     25          1           0        2.543481    1.545113   -1.885321
     26          1           0        2.777705   -2.752810    0.686935
     27          1           0        4.377587   -1.121470   -1.186056
     28          1           0        0.226778    2.258703    1.215667
     29          1           0        3.440202    3.499513   -0.707442
     30          1           0       -3.476321   -2.826168   -0.690800
     31          1           0       -5.034095   -1.036306   -0.863337
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6907510      0.2351826      0.1916824
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       864.6881880707 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.207243348312     A.U. after   17 cycles
             Convg  =    0.6835D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000896390    0.000755280    0.000251106
      2        8           0.000452344    0.000548643   -0.002393075
      3        8           0.000161408   -0.000275157   -0.000067423
      4        8          -0.000417598    0.000356554   -0.000484860
      5        8          -0.000745691    0.000704508    0.000487333
      6        7           0.001346575    0.004665042    0.002171154
      7        7          -0.001252923    0.000176795   -0.000336402
      8        7          -0.000747868   -0.000389228   -0.000652598
      9        7          -0.001663248    0.001066070    0.000045154
     10        6           0.001331970   -0.003701894    0.003131684
     11        6          -0.002417524   -0.000884852    0.000454350
     12        6           0.000561499   -0.000771997    0.000574985
     13        6           0.001244229    0.001950395   -0.000829182
     14        6           0.001080438    0.000307914    0.000384163
     15        6          -0.000188376   -0.001298616    0.000010539
     16        6           0.000654386   -0.003817123   -0.000028167
     17        6          -0.000009745    0.001570371    0.000391819
     18        6           0.001567420   -0.001896287   -0.001270550
     19        6           0.001177839    0.000142232    0.000549117
     20        1          -0.001807651    0.000889066   -0.001210712
     21        1           0.000390411   -0.000206199   -0.001501725
     22        1           0.000224129    0.000745989   -0.000676451
     23        1           0.000455238   -0.000726467   -0.000085183
     24        1          -0.000002321   -0.000286972    0.000089719
     25        1          -0.000119799   -0.000221362   -0.000349730
     26        1          -0.000491884    0.001159313    0.001337354
     27        1          -0.000489393   -0.000008976   -0.000049629
     28        1          -0.000036297    0.000445940   -0.000097383
     29        1           0.000011640   -0.000476530    0.000046071
     30        1          -0.000011849   -0.000277317    0.000000848
     31        1           0.000639032   -0.000245133    0.000107674
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004665042 RMS     0.001177043

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002526259 RMS     0.000569979
 Search for a local minimum.
 Step number  16 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   15   16
 DE= -3.29D-04 DEPred=-2.86D-04 R= 1.15D+00
 SS=  1.41D+00  RLast= 7.47D-01 DXNew= 2.5227D+00 2.2402D+00
 Trust test= 1.15D+00 RLast= 7.47D-01 DXMaxT set to 2.24D+00
     Eigenvalues ---    0.00038   0.00159   0.00473   0.00727   0.01327
     Eigenvalues ---    0.01334   0.01390   0.01571   0.01654   0.01686
     Eigenvalues ---    0.01969   0.02006   0.02116   0.02190   0.02273
     Eigenvalues ---    0.02367   0.02404   0.02675   0.03189   0.03901
     Eigenvalues ---    0.04416   0.04966   0.05268   0.05582   0.05843
     Eigenvalues ---    0.06045   0.06177   0.06426   0.06993   0.07287
     Eigenvalues ---    0.07866   0.08703   0.10989   0.11269   0.13367
     Eigenvalues ---    0.14080   0.15052   0.15970   0.16006   0.16056
     Eigenvalues ---    0.16171   0.16916   0.17915   0.18733   0.21186
     Eigenvalues ---    0.22282   0.22385   0.23506   0.24327   0.24432
     Eigenvalues ---    0.25049   0.25452   0.26429   0.27461   0.28079
     Eigenvalues ---    0.30467   0.31665   0.33550   0.34104   0.34114
     Eigenvalues ---    0.34281   0.34430   0.34794   0.35027   0.35669
     Eigenvalues ---    0.36240   0.37620   0.39356   0.40969   0.41411
     Eigenvalues ---    0.43009   0.43896   0.44516   0.45997   0.47544
     Eigenvalues ---    0.48107   0.50757   0.52730   0.52846   0.52947
     Eigenvalues ---    0.55036   0.55545   0.59899   0.60852   0.64380
     Eigenvalues ---    0.85466   0.986491000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-1.01800247D-04.
 DIIS coeffs:      0.74519      1.12154     -0.64771     -0.24225      0.02324
 Iteration  1 RMS(Cart)=  0.11227957 RMS(Int)=  0.00457280
 Iteration  2 RMS(Cart)=  0.00580819 RMS(Int)=  0.00081612
 Iteration  3 RMS(Cart)=  0.00003124 RMS(Int)=  0.00081582
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00081582
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70535   0.00147  -0.00180   0.00120   0.00031   2.70566
    R2        2.71011   0.00201  -0.00138   0.00157  -0.00037   2.70974
    R3        2.66730  -0.00197   0.00146  -0.00162  -0.00016   2.66714
    R4        1.82783  -0.00072   0.00068  -0.00054   0.00015   1.82798
    R5        2.67297  -0.00006   0.00096   0.00160   0.00256   2.67552
    R6        1.82576  -0.00039   0.00025  -0.00034  -0.00009   1.82567
    R7        2.68164  -0.00049   0.00131   0.00106   0.00237   2.68401
    R8        1.82277  -0.00047   0.00037  -0.00070  -0.00033   1.82244
    R9        2.33949   0.00095  -0.00064   0.00026  -0.00038   2.33911
   R10        2.74207  -0.00051   0.00168  -0.00010   0.00158   2.74366
   R11        2.63722   0.00064  -0.00095   0.00033  -0.00052   2.63670
   R12        2.68699  -0.00253   0.00373   0.00018   0.00400   2.69099
   R13        2.54082   0.00135  -0.00147  -0.00011  -0.00160   2.53922
   R14        2.63581  -0.00060   0.00082   0.00025   0.00096   2.63677
   R15        2.63258   0.00028  -0.00018   0.00041   0.00025   2.63283
   R16        2.50114  -0.00080   0.00059  -0.00079  -0.00019   2.50095
   R17        2.68944  -0.00040   0.00050  -0.00022   0.00027   2.68971
   R18        2.61510   0.00054  -0.00068   0.00032  -0.00037   2.61473
   R19        1.88272  -0.00059   0.00072  -0.00039   0.00034   1.88306
   R20        2.95767   0.00035  -0.00184   0.00184   0.00116   2.95884
   R21        2.91921   0.00086  -0.00098   0.00186   0.00068   2.91989
   R22        2.11516   0.00183  -0.00165   0.00150  -0.00015   2.11501
   R23        2.14346  -0.00133   0.00212  -0.00067   0.00145   2.14491
   R24        2.91220   0.00038   0.00011   0.00018  -0.00102   2.91118
   R25        2.12141   0.00075  -0.00164   0.00100  -0.00064   2.12078
   R26        2.89499  -0.00015   0.00047   0.00047   0.00094   2.89593
   R27        2.13070   0.00044   0.00022   0.00171   0.00193   2.13264
   R28        2.12025  -0.00012  -0.00014   0.00010  -0.00004   2.12021
   R29        2.12190   0.00039  -0.00085  -0.00009  -0.00094   2.12096
   R30        2.72910   0.00016  -0.00077   0.00044  -0.00036   2.72873
   R31        2.07301   0.00018  -0.00037   0.00086   0.00049   2.07350
   R32        2.75065  -0.00003  -0.00002  -0.00006  -0.00009   2.75056
   R33        2.10160   0.00025  -0.00042   0.00026  -0.00015   2.10145
    A1        1.93401   0.00035  -0.00043  -0.00189  -0.00761   1.92640
    A2        1.91200  -0.00023  -0.00029   0.00285   0.00256   1.91456
    A3        1.87343  -0.00047   0.00117  -0.00042   0.00075   1.87419
    A4        1.86962  -0.00017   0.00076   0.00041   0.00117   1.87079
    A5        2.25293  -0.00240   0.00641   0.00838   0.01375   2.26668
    A6        2.17753   0.00214  -0.00627  -0.01170  -0.01842   2.15911
    A7        1.84291   0.00026  -0.00077  -0.00041  -0.00148   1.84143
    A8        1.83206  -0.00017   0.00014  -0.00066  -0.00055   1.83151
    A9        1.99069   0.00003   0.00010   0.00084   0.00098   1.99166
   A10        2.13034  -0.00040   0.00098  -0.00106  -0.00010   2.13023
   A11        2.05745   0.00054  -0.00149   0.00104  -0.00044   2.05702
   A12        2.09531  -0.00013   0.00053   0.00000   0.00054   2.09585
   A13        1.86500  -0.00005   0.00144   0.00647   0.00859   1.87360
   A14        2.02196  -0.00053   0.00007   0.00201   0.00248   2.02444
   A15        1.84348   0.00069  -0.00697  -0.00804  -0.01548   1.82800
   A16        1.81245   0.00043   0.00377   0.00175   0.00320   1.81565
   A17        1.98500  -0.00053   0.00165   0.00132   0.00375   1.98875
   A18        1.93932  -0.00009   0.00071  -0.00271  -0.00135   1.93796
   A19        1.91007   0.00014   0.00098  -0.00246  -0.00104   1.90902
   A20        1.85798  -0.00048   0.00016  -0.00516  -0.00614   1.85184
   A21        1.84009   0.00049  -0.00216  -0.00056  -0.00231   1.83779
   A22        2.00440   0.00070  -0.00174   0.00741   0.00591   2.01031
   A23        1.90150  -0.00022  -0.00132  -0.00043  -0.00205   1.89945
   A24        1.94210  -0.00063   0.00404   0.00037   0.00475   1.94685
   A25        1.88860  -0.00047  -0.00152  -0.00087  -0.00103   1.88757
   A26        1.95473   0.00027  -0.00312  -0.00163  -0.00324   1.95149
   A27        1.90673   0.00003  -0.00119  -0.00261  -0.00466   1.90207
   A28        1.84443   0.00041   0.00222   0.00246   0.00019   1.84462
   A29        1.91480   0.00032  -0.00088   0.00187   0.00235   1.91715
   A30        1.95251  -0.00055   0.00449   0.00097   0.00647   1.95898
   A31        1.88268  -0.00065   0.00246  -0.00587  -0.00708   1.87560
   A32        1.91785   0.00079   0.00067   0.00213   0.00422   1.92207
   A33        1.82531   0.00015  -0.00378  -0.00129  -0.00411   1.82120
   A34        1.97488  -0.00033   0.00179   0.00470   0.00789   1.98277
   A35        1.95030  -0.00017   0.00272   0.00007   0.00341   1.95371
   A36        1.90664   0.00026  -0.00407  -0.00023  -0.00521   1.90143
   A37        1.85535   0.00086  -0.00263   0.00012  -0.00250   1.85285
   A38        1.93999  -0.00004  -0.00082   0.00058  -0.00024   1.93975
   A39        1.89354  -0.00022  -0.00045  -0.00351  -0.00393   1.88962
   A40        1.92841  -0.00045   0.00231  -0.00215   0.00013   1.92854
   A41        1.93907  -0.00031   0.00245   0.00562   0.00805   1.94712
   A42        1.90702   0.00017  -0.00085  -0.00060  -0.00151   1.90550
   A43        2.27557   0.00008  -0.00026   0.00192   0.00156   2.27713
   A44        1.84781  -0.00015   0.00069  -0.00021   0.00063   1.84844
   A45        2.15979   0.00007  -0.00043  -0.00169  -0.00217   2.15762
   A46        1.97626   0.00024  -0.00034   0.00078   0.00057   1.97684
   A47        2.10415   0.00029  -0.00090  -0.00115  -0.00214   2.10201
   A48        2.20254  -0.00053   0.00128   0.00049   0.00170   2.20424
   A49        1.92530  -0.00018   0.00018   0.00039   0.00052   1.92582
   A50        2.26700   0.00063  -0.00135  -0.00129  -0.00262   2.26438
   A51        2.09081  -0.00045   0.00122   0.00085   0.00210   2.09291
   A52        2.07170  -0.00012   0.00058  -0.00009   0.00053   2.07223
   A53        2.23661  -0.00042   0.00088  -0.00032   0.00061   2.23721
   A54        1.97480   0.00055  -0.00145   0.00038  -0.00106   1.97374
   A55        2.21989   0.00021  -0.00049   0.00068   0.00018   2.22007
   A56        2.03377  -0.00021   0.00093  -0.00050   0.00044   2.03420
   A57        2.02953   0.00000  -0.00044  -0.00018  -0.00062   2.02891
    D1       -1.76397  -0.00080   0.01858   0.03117   0.04959  -1.71438
    D2        0.41187  -0.00017   0.01716   0.03546   0.05228   0.46415
    D3        2.47648  -0.00088   0.02082   0.03318   0.05372   2.53020
    D4       -0.26922   0.00008  -0.03566  -0.06083  -0.09659  -0.36580
    D5        1.89104  -0.00025  -0.03151  -0.05750  -0.08880   1.80224
    D6       -2.34760   0.00051  -0.03804  -0.05745  -0.09509  -2.44269
    D7       -1.93984   0.00081   0.01274   0.14941   0.16312  -1.77672
    D8        0.06954   0.00101   0.01833   0.15711   0.17443   0.24396
    D9        2.22406   0.00108   0.01372   0.14879   0.16256   2.38662
   D10       -2.95204  -0.00018   0.00184   0.00564   0.00939  -2.94265
   D11       -0.92597   0.00019   0.00181   0.00718   0.00717  -0.91880
   D12        1.24720  -0.00031   0.00453   0.00539   0.00983   1.25703
   D13       -2.73425   0.00001   0.01245   0.04759   0.06004  -2.67421
   D14       -0.63497  -0.00004   0.01314   0.04538   0.05852  -0.57645
   D15        1.46223   0.00001   0.01126   0.04274   0.05400   1.51622
   D16        2.97095  -0.00041   0.00062  -0.05542  -0.05537   2.91558
   D17        0.88300  -0.00037   0.00086  -0.05192  -0.05063   0.83238
   D18       -1.30859   0.00013  -0.00215  -0.05765  -0.05979  -1.36838
   D19       -0.34297  -0.00040  -0.01416  -0.08807  -0.10273  -0.44570
   D20       -2.43091  -0.00035  -0.01392  -0.08458  -0.09798  -2.52890
   D21        1.66068   0.00014  -0.01693  -0.09031  -0.10715   1.55353
   D22       -0.11374   0.00017  -0.00957  -0.02711  -0.03761  -0.15135
   D23        3.02052   0.00029  -0.00872  -0.02434  -0.03420   2.98633
   D24       -3.10856  -0.00005   0.00290   0.00182   0.00487  -3.10369
   D25        0.02571   0.00007   0.00374   0.00459   0.00829   0.03399
   D26       -3.03145   0.00023   0.00619   0.02316   0.02807  -3.00338
   D27        0.08823   0.00026   0.00786   0.02911   0.03600   0.12424
   D28       -0.02849  -0.00004  -0.00580  -0.00205  -0.00776  -0.03624
   D29        3.09119  -0.00002  -0.00414   0.00389   0.00018   3.09138
   D30        0.01786   0.00000   0.00518  -0.00155   0.00352   0.02138
   D31       -3.10035  -0.00004   0.00345  -0.00787  -0.00491  -3.10527
   D32       -0.00050   0.00005  -0.00258   0.00453   0.00203   0.00153
   D33        3.12761   0.00004   0.00171   0.00044   0.00210   3.12971
   D34        3.13591  -0.00006  -0.00050   0.00357   0.00298   3.13889
   D35        0.00280  -0.00020  -0.00149   0.00035  -0.00098   0.00182
   D36        0.00589   0.00015   0.00178  -0.00023   0.00148   0.00737
   D37       -3.13621   0.00015   0.00313  -0.00078   0.00231  -3.13390
   D38        3.12606   0.00022   0.00392  -0.00111   0.00291   3.12897
   D39       -0.00311  -0.00023  -0.00826   0.00124  -0.00697  -0.01008
   D40       -0.02942   0.00028   0.00484  -0.00162   0.00326  -0.02616
   D41        3.12460  -0.00017  -0.00735   0.00073  -0.00662   3.11798
   D42       -0.00579   0.00007   0.00350  -0.00062   0.00284  -0.00294
   D43        3.13632   0.00007   0.00214  -0.00008   0.00202   3.13833
   D44       -3.13320   0.00001   0.00258  -0.00011   0.00250  -3.13070
   D45        0.00890   0.00001   0.00122   0.00044   0.00167   0.01057
   D46        1.76526  -0.00021   0.01038   0.01087   0.02124   1.78649
   D47       -2.40129   0.00006   0.01064   0.00868   0.01917  -2.38212
   D48       -0.23096  -0.00021   0.01077   0.01424   0.02506  -0.20590
   D49       -0.38062   0.00020   0.00781   0.00446   0.01238  -0.36824
   D50        1.73602   0.00047   0.00807   0.00227   0.01031   1.74633
   D51       -2.37684   0.00020   0.00820   0.00783   0.01620  -2.36063
   D52       -2.49085   0.00031   0.00371   0.00589   0.00983  -2.48102
   D53       -0.37421   0.00059   0.00397   0.00370   0.00776  -0.36645
   D54        1.79612   0.00031   0.00410   0.00926   0.01365   1.80978
   D55        0.27676   0.00035  -0.03527  -0.04884  -0.08419   0.19257
   D56       -1.81981   0.00005  -0.03204  -0.04782  -0.07997  -1.89978
   D57        2.35561   0.00029  -0.03815  -0.05143  -0.08908   2.26653
   D58        2.31575   0.00030  -0.03108  -0.03867  -0.07013   2.24562
   D59        0.21919   0.00000  -0.02786  -0.03765  -0.06591   0.15327
   D60       -1.88858   0.00024  -0.03396  -0.04126  -0.07503  -1.96361
   D61       -1.82678  -0.00012  -0.02649  -0.03748  -0.06438  -1.89116
   D62        2.35984  -0.00042  -0.02327  -0.03645  -0.06016   2.29968
   D63        0.25208  -0.00018  -0.02937  -0.04006  -0.06927   0.18280
   D64       -2.04130   0.00018   0.04137   0.06036   0.10220  -1.93910
   D65        2.11656  -0.00015   0.03776   0.05876   0.09678   2.21334
   D66       -0.04433  -0.00011   0.03974   0.05542   0.09494   0.05062
   D67        0.01135   0.00001   0.03925   0.05994   0.09937   0.11072
   D68       -2.11397  -0.00033   0.03564   0.05834   0.09395  -2.02002
   D69        2.00832  -0.00028   0.03761   0.05499   0.09212   2.10044
   D70        2.09438   0.00036   0.04183   0.06426   0.10591   2.20029
   D71       -0.03094   0.00002   0.03823   0.06266   0.10049   0.06955
   D72       -2.19183   0.00007   0.04020   0.05931   0.09865  -2.09318
   D73        1.83166   0.00052   0.02305   0.10869   0.13309   1.96475
   D74       -0.27510   0.00030   0.02433   0.10913   0.13483  -0.14028
   D75       -2.39475   0.00060   0.02232   0.10756   0.13120  -2.26355
   D76       -2.34606   0.00003   0.02773   0.10586   0.13239  -2.21367
   D77        1.83037  -0.00018   0.02901   0.10631   0.13412   1.96449
   D78       -0.28928   0.00011   0.02700   0.10473   0.13050  -0.15879
   D79       -0.16142  -0.00023   0.02952   0.10920   0.13859  -0.02282
   D80       -2.26817  -0.00045   0.03080   0.10964   0.14033  -2.12785
   D81        1.89536  -0.00015   0.02880   0.10807   0.13670   2.03206
   D82       -0.01658  -0.00006  -0.00085  -0.00584  -0.00675  -0.02333
   D83        3.13694  -0.00007  -0.00459  -0.00221  -0.00678   3.13016
   D84        3.11830   0.00005  -0.00007  -0.00329  -0.00361   3.11469
   D85       -0.01137   0.00005  -0.00381   0.00035  -0.00364  -0.01501
   D86        0.03913  -0.00033  -0.00994   0.00596  -0.00386   0.03528
   D87       -3.11632   0.00017   0.00363   0.00334   0.00716  -3.10916
   D88       -3.11703  -0.00034  -0.00533   0.00153  -0.00379  -3.12082
   D89        0.01070   0.00017   0.00825  -0.00109   0.00722   0.01793
         Item               Value     Threshold  Converged?
 Maximum Force            0.002526     0.000450     NO 
 RMS     Force            0.000570     0.000300     NO 
 Maximum Displacement     0.587829     0.001800     NO 
 RMS     Displacement     0.112753     0.001200     NO 
 Predicted change in Energy=-2.432743D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.278663    0.274076    1.224807
      2          8           0        1.888642   -2.856959    0.748263
      3          8           0        3.879381   -1.943269   -0.685487
      4          8           0        4.092626    2.274244   -0.686932
      5          8           0       -4.273656    1.774419   -0.470471
      6          7           0       -0.002244    0.193704    0.651679
      7          7           0       -1.378849    2.051059    0.644876
      8          7           0       -1.658522   -1.475709   -0.287008
      9          7           0       -3.796880   -0.445238   -0.782856
     10          6           0        1.600956   -1.683375    0.018907
     11          6           0        1.152385   -0.592124    1.048240
     12          6           0        2.793896   -1.034866   -0.718512
     13          6           0        3.107485    0.260109    0.054755
     14          6           0        2.882669    1.534603   -0.765947
     15          6           0       -1.232885   -0.219860    0.140505
     16          6           0       -0.163988    1.573644    0.963796
     17          6           0       -2.070973    0.955939    0.126617
     18          6           0       -3.436068    0.868506   -0.370834
     19          6           0       -2.910370   -1.505447   -0.715383
     20          1           0        0.799336   -1.985190   -0.701477
     21          1           0        0.956101   -1.040629    2.072266
     22          1           0        2.517699   -0.834864   -1.787715
     23          1           0        4.161330    0.265447    0.458476
     24          1           0        2.021472    2.122118   -0.351245
     25          1           0        2.683399    1.300333   -1.845348
     26          1           0        2.846059   -2.952223    0.848227
     27          1           0        4.664682   -1.465557   -0.982897
     28          1           0        0.653192    2.137313    1.431178
     29          1           0        3.866206    3.204376   -0.803741
     30          1           0       -3.294728   -2.490581   -1.059487
     31          1           0       -4.724417   -0.590197   -1.116952
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.191018   0.000000
     3  O    3.335886   2.617921   0.000000
     4  O    3.308455   5.765984   4.222901   0.000000
     5  O    6.932380   7.804416   8.963228   8.383994   0.000000
     6  N    2.353184   3.590449   4.628356   4.784190   4.690719
     7  N    4.107479   5.897104   6.735986   5.635650   3.114553
     8  N    4.566045   3.944872   5.571873   6.877339   4.175634
     9  N    6.438971   6.362852   7.821672   8.345602   2.291676
    10  C    2.396893   1.411390   2.398945   4.729627   6.834245
    11  C    1.431776   2.400320   3.502557   4.457791   6.111378
    12  C    2.399017   2.508174   1.415826   3.554983   7.609462
    13  C    1.433932   3.417988   2.449216   2.361640   7.553161
    14  C    2.432458   4.750446   3.618771   1.420320   7.166436
    15  C    3.708187   4.131295   5.457807   5.938540   3.687375
    16  C    2.779128   4.887739   5.606929   4.618929   4.357385
    17  C    4.537653   5.532015   6.668705   6.355292   2.424508
    18  C    5.963017   6.594240   7.843524   7.665327   1.237805
    19  C    5.818686   5.196091   6.803917   7.957940   3.560345
    20  H    3.317116   2.012043   3.080371   5.384119   6.318487
    21  H    2.048367   2.433449   4.118923   5.332855   6.460679
    22  H    3.219033   3.303902   2.073077   3.654951   7.393646
    23  H    2.032676   3.872791   2.503313   2.313427   8.619103
    24  H    2.442406   5.100763   4.482290   2.103688   6.305851
    25  H    3.262340   4.964024   3.646451   2.067934   7.107437
    26  H    3.297386   0.967323   2.106661   5.588076   8.646991
    27  H    3.686918   3.555181   0.966105   3.794859   9.521235
    28  H    2.481209   5.189939   5.616023   4.041638   5.293562
    29  H    3.901533   6.561956   5.149021   0.964394   8.271228
    30  H    6.627519   5.501774   7.204669   8.798599   4.415367
    31  H    7.434644   7.235315   8.720224   9.280634   2.492495
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.311894   0.000000
     8  N    2.532061   3.658514   0.000000
     9  N    4.106751   3.757232   2.424935   0.000000
    10  C    2.548348   4.818410   3.280382   5.595752   0.000000
    11  C    1.451880   3.681884   3.234936   5.279177   1.565749
    12  C    3.347418   5.365964   4.494949   6.617411   1.545140
    13  C    3.167197   4.866511   5.083767   6.990662   2.459277
    14  C    3.482871   4.518593   5.469349   6.966809   3.551643
    15  C    1.395281   2.330830   1.393231   2.734495   3.191758
    16  C    1.424013   1.343697   3.618937   4.508279   3.823090
    17  C    2.266348   1.395320   2.500823   2.401914   4.523344
    18  C    3.645825   2.581133   2.943135   1.423331   5.660001
    19  C    3.634992   4.104217   1.323447   1.383653   4.574156
    20  H    2.687218   4.780007   2.544096   4.848018   1.119214
    21  H    2.111889   4.128919   3.548482   5.576472   2.246162
    22  H    3.654956   5.424863   4.483706   6.405892   2.196423
    23  H    4.168672   5.823808   6.120299   8.085734   3.247560
    24  H    2.969859   3.543937   5.146926   6.374231   3.846509
    25  H    3.830463   4.823552   5.383968   6.794845   3.680984
    26  H    4.248331   6.551643   4.874433   7.285193   1.961639
    27  H    5.215858   7.179171   6.361389   8.525203   3.230707
    28  H    2.194273   2.180574   4.620619   5.601309   4.182156
    29  H    5.113443   5.562304   7.258983   8.487815   5.449608
    30  H    4.579730   5.215548   2.074574   2.124172   5.077621
    31  H    5.103085   4.612277   3.297370   0.996473   6.518862
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.451936   0.000000
    13  C    2.352813   1.540532   0.000000
    14  C    3.287571   2.571440   1.532458   0.000000
    15  C    2.579162   4.197274   4.367668   4.564819   0.000000
    16  C    2.535848   4.287606   3.640641   3.503663   2.244327
    17  C    3.692686   5.323956   5.225492   5.066566   1.443983
    18  C    5.020071   6.523508   6.585541   6.366022   2.509985
    19  C    4.522223   5.723645   6.318613   6.542458   2.280183
    20  H    2.264240   2.209451   3.307688   4.090644   2.820504
    21  H    1.135039   3.341552   3.223464   4.289398   3.032660
    22  H    3.156841   1.122266   2.222950   2.606067   4.261823
    23  H    3.183866   2.223958   1.128543   2.178289   5.425328
    24  H    3.175057   3.270792   2.193477   1.121968   4.039495
    25  H    3.781302   2.595212   2.207330   1.122362   4.646705
    26  H    2.911804   2.476620   3.319189   4.768491   4.960288
    27  H    4.150256   1.937842   2.545487   3.496226   6.131483
    28  H    2.801012   4.389363   3.382601   3.187661   3.283198
    29  H    5.020764   4.373590   3.159333   1.938277   6.214315
    30  H    5.274795   6.269507   7.056639   7.378922   3.293532
    31  H    6.262975   7.541984   7.964584   7.906057   3.729497
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.172331   0.000000
    18  C    3.603466   1.455536   0.000000
    19  C    4.454555   2.733490   2.455753   0.000000
    20  H    4.045544   4.192213   5.117768   3.740624   0.000000
    21  H    3.052496   4.115217   5.376308   4.789221   2.934352
    22  H    4.534663   5.284653   6.352666   5.573465   2.335794
    23  H    4.546989   6.279213   7.666283   7.383966   4.208784
    24  H    2.608907   4.282106   5.599703   6.133098   4.299565
    25  H    4.009189   5.158615   6.309401   6.359204   3.956361
    26  H    5.436654   6.322314   7.453133   6.137956   2.743321
    27  H    6.028467   7.243184   8.452492   7.579878   3.910257
    28  H    1.097248   3.243240   4.645338   5.529593   4.643771
    29  H    4.693180   6.416474   7.678991   8.253013   6.028909
    30  H    5.514810   3.844855   3.431863   1.112037   4.140646
    31  H    5.459783   3.313271   2.084310   2.071161   5.712309
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.168979   0.000000
    23  H    3.818854   2.992922   0.000000
    24  H    4.124487   3.324670   2.946502   0.000000
    25  H    4.879689   2.142392   2.926239   1.829159   0.000000
    26  H    2.953710   3.396943   3.497891   5.278979   5.036470
    27  H    4.823708   2.378033   2.308093   4.500773   3.509907
    28  H    3.256082   4.761459   4.093540   2.247099   3.944350
    29  H    5.895778   4.370599   3.212101   2.186110   2.471711
    30  H    5.475380   6.087365   8.092756   7.073937   7.122261
    31  H    6.530106   7.277227   9.064800   7.310949   7.679870
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.978352   0.000000
    28  H    5.572421   5.907663   0.000000
    29  H    6.455495   4.741090   4.056716   0.000000
    30  H    6.446840   8.025505   6.573195   9.152973   0.000000
    31  H    8.170263   9.430769   6.546064   9.396579   2.378817
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        1.963649    0.501037    1.193302
      2          8           0        1.871621   -2.658449    0.755380
      3          8           0        3.730617   -1.571318   -0.733173
      4          8           0        3.529613    2.646546   -0.779113
      5          8           0       -4.740500    1.334140   -0.361761
      6          7           0       -0.310695    0.191517    0.674622
      7          7           0       -1.862426    1.905261    0.682725
      8          7           0       -1.816113   -1.642543   -0.209276
      9          7           0       -4.055712   -0.831784   -0.664447
     10          6           0        1.454069   -1.527143    0.022017
     11          6           0        0.923963   -0.473066    1.051326
     12          6           0        2.560902   -0.773777   -0.749227
     13          6           0        2.763396    0.554537    0.004310
     14          6           0        2.396462    1.791345   -0.822790
     15          6           0       -1.506061   -0.346231    0.196356
     16          6           0       -0.599795    1.552579    0.977513
     17          6           0       -2.455397    0.741804    0.191124
     18          6           0       -3.816175    0.515626   -0.273323
     19          6           0       -3.068320   -1.799437   -0.607866
     20          1           0        0.669913   -1.914191   -0.676505
     21          1           0        0.795578   -0.926680    2.083831
     22          1           0        2.242527   -0.614153   -1.813482
     23          1           0        3.820441    0.667516    0.383128
     24          1           0        1.491376    2.296673   -0.393518
     25          1           0        2.196936    1.526203   -1.894978
     26          1           0        2.835765   -2.658533    0.833742
     27          1           0        4.458476   -1.022642   -1.053385
     28          1           0        0.168518    2.198793    1.420295
     29          1           0        3.210606    3.548683   -0.899282
     30          1           0       -3.361950   -2.821344   -0.933618
     31          1           0       -4.971848   -1.070556   -0.975318
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6839161      0.2371842      0.1946004
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       865.7107020939 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.207483686926     A.U. after   14 cycles
             Convg  =    0.4439D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.001634761    0.001502787    0.000062530
      2        8           0.000948407    0.001463327   -0.003190932
      3        8          -0.000672805   -0.000509060    0.000721241
      4        8          -0.000834683    0.000268567   -0.000433356
      5        8          -0.000733292    0.000891447    0.000059641
      6        7           0.001642818    0.005162270    0.004098216
      7        7          -0.001401958    0.000164164   -0.000663478
      8        7          -0.000530038   -0.000285266   -0.000590467
      9        7          -0.001791387    0.001233136   -0.000293084
     10        6           0.000710633   -0.005456548    0.004373310
     11        6          -0.002880429   -0.001403162    0.000292813
     12        6           0.001596297   -0.001574851    0.000096958
     13        6           0.002336256    0.002470936   -0.000216522
     14        6           0.001970094    0.000646962    0.000063339
     15        6          -0.000097152   -0.001838904   -0.000580946
     16        6           0.001025968   -0.004294174   -0.000659801
     17        6          -0.000043210    0.002246561    0.000429197
     18        6           0.001460855   -0.002531962   -0.000040818
     19        6           0.000989636    0.000217642    0.000507412
     20        1          -0.002166211    0.001336637   -0.001393582
     21        1           0.000690853   -0.000342065   -0.002188354
     22        1           0.000142514    0.001273497   -0.000605396
     23        1           0.000068251   -0.001109997   -0.000261912
     24        1          -0.000021509   -0.000410397    0.000284319
     25        1          -0.000310290   -0.000511019   -0.000312513
     26        1          -0.000521817    0.002038549    0.000916125
     27        1          -0.000606932    0.000076766   -0.000265075
     28        1          -0.000150801    0.000466272   -0.000168206
     29        1           0.000000819   -0.000521558   -0.000066318
     30        1           0.000033794   -0.000380259   -0.000048126
     31        1           0.000780075   -0.000290299    0.000073786
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005456548 RMS     0.001538534

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.004000429 RMS     0.000825576
 Search for a local minimum.
 Step number  17 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   16   17
 DE= -2.40D-04 DEPred=-2.43D-04 R= 9.88D-01
 SS=  1.41D+00  RLast= 6.91D-01 DXNew= 3.7675D+00 2.0720D+00
 Trust test= 9.88D-01 RLast= 6.91D-01 DXMaxT set to 2.24D+00
     Eigenvalues ---    0.00034   0.00156   0.00484   0.00781   0.01328
     Eigenvalues ---    0.01360   0.01405   0.01540   0.01652   0.01685
     Eigenvalues ---    0.01998   0.02009   0.02116   0.02223   0.02306
     Eigenvalues ---    0.02391   0.02406   0.02858   0.03190   0.03921
     Eigenvalues ---    0.04401   0.04938   0.05276   0.05589   0.05812
     Eigenvalues ---    0.06129   0.06164   0.06434   0.07097   0.07310
     Eigenvalues ---    0.07902   0.08797   0.11031   0.11334   0.13362
     Eigenvalues ---    0.14239   0.15041   0.15968   0.16007   0.16051
     Eigenvalues ---    0.16163   0.16852   0.17927   0.18636   0.21510
     Eigenvalues ---    0.22285   0.22387   0.23867   0.24322   0.24351
     Eigenvalues ---    0.25054   0.25441   0.26240   0.28057   0.28118
     Eigenvalues ---    0.30482   0.31685   0.33548   0.34105   0.34182
     Eigenvalues ---    0.34276   0.34476   0.34863   0.35019   0.35633
     Eigenvalues ---    0.36279   0.37589   0.39343   0.40951   0.41437
     Eigenvalues ---    0.43035   0.43899   0.44503   0.46020   0.47517
     Eigenvalues ---    0.47874   0.50564   0.52721   0.52849   0.52983
     Eigenvalues ---    0.54458   0.55501   0.60325   0.63207   0.64461
     Eigenvalues ---    0.85430   0.985671000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-2.00116285D-04.
 DIIS coeffs:      1.58321     -1.49000      0.28935      1.62082     -1.00337
 Iteration  1 RMS(Cart)=  0.03904144 RMS(Int)=  0.00114622
 Iteration  2 RMS(Cart)=  0.00088367 RMS(Int)=  0.00091979
 Iteration  3 RMS(Cart)=  0.00000144 RMS(Int)=  0.00091979
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00091979
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70566   0.00190   0.00157   0.00119   0.00230   2.70796
    R2        2.70974   0.00237   0.00016   0.00088   0.00225   2.71199
    R3        2.66714  -0.00400  -0.00299  -0.00183  -0.00483   2.66231
    R4        1.82798  -0.00062  -0.00045   0.00074   0.00029   1.82827
    R5        2.67552  -0.00069  -0.00089   0.00155   0.00066   2.67618
    R6        1.82567  -0.00037  -0.00022  -0.00023  -0.00045   1.82523
    R7        2.68401  -0.00087  -0.00177   0.00131  -0.00046   2.68355
    R8        1.82244  -0.00050   0.00012  -0.00051  -0.00039   1.82205
    R9        2.33911   0.00114   0.00068  -0.00024   0.00044   2.33955
   R10        2.74366  -0.00111  -0.00044  -0.00151  -0.00195   2.74171
   R11        2.63670   0.00072   0.00209  -0.00081   0.00111   2.63781
   R12        2.69099  -0.00297  -0.00478   0.00243  -0.00250   2.68849
   R13        2.53922   0.00165   0.00261  -0.00115   0.00151   2.54073
   R14        2.63677  -0.00077  -0.00037   0.00037   0.00020   2.63697
   R15        2.63283   0.00017  -0.00079   0.00062  -0.00019   2.63264
   R16        2.50095  -0.00068  -0.00088   0.00023  -0.00065   2.50030
   R17        2.68971  -0.00040  -0.00131   0.00030  -0.00098   2.68872
   R18        2.61473   0.00052   0.00223  -0.00139   0.00087   2.61559
   R19        1.88306  -0.00071  -0.00038  -0.00036  -0.00075   1.88231
   R20        2.95884   0.00001   0.00269  -0.00192  -0.00070   2.95814
   R21        2.91989   0.00064  -0.00452   0.00594   0.00096   2.92085
   R22        2.11501   0.00209  -0.00010   0.00344   0.00335   2.11835
   R23        2.14491  -0.00196  -0.00064  -0.00073  -0.00137   2.14354
   R24        2.91118   0.00060   0.00053  -0.00023   0.00157   2.91275
   R25        2.12078   0.00077   0.00146  -0.00103   0.00043   2.12121
   R26        2.89593  -0.00031  -0.00261  -0.00047  -0.00308   2.89284
   R27        2.13264  -0.00004  -0.00114   0.00130   0.00016   2.13280
   R28        2.12021  -0.00009  -0.00022   0.00054   0.00033   2.12054
   R29        2.12096   0.00046   0.00094  -0.00029   0.00065   2.12161
   R30        2.72873   0.00032  -0.00024  -0.00006  -0.00026   2.72848
   R31        2.07350   0.00006  -0.00015   0.00057   0.00042   2.07391
   R32        2.75056  -0.00004   0.00128  -0.00085   0.00043   2.75100
   R33        2.10145   0.00034   0.00007   0.00029   0.00036   2.10181
    A1        1.92640   0.00048   0.00346  -0.00377   0.00665   1.93305
    A2        1.91456  -0.00217  -0.00549  -0.00142  -0.00690   1.90766
    A3        1.87419  -0.00078  -0.00041  -0.00089  -0.00130   1.87289
    A4        1.87079  -0.00024  -0.00125   0.00052  -0.00073   1.87005
    A5        2.26668  -0.00326  -0.01583   0.00970  -0.00436   2.26232
    A6        2.15911   0.00294   0.01690  -0.01279   0.00490   2.16401
    A7        1.84143   0.00034   0.00113  -0.00021   0.00139   1.84282
    A8        1.83151  -0.00015  -0.00023   0.00010  -0.00008   1.83143
    A9        1.99166   0.00004  -0.00162   0.00117  -0.00051   1.99115
   A10        2.13023  -0.00047  -0.00020  -0.00038  -0.00054   2.12969
   A11        2.05702   0.00064   0.00136   0.00030   0.00164   2.05865
   A12        2.09585  -0.00017  -0.00113   0.00007  -0.00108   2.09478
   A13        1.87360   0.00051   0.00219   0.00568   0.00751   1.88110
   A14        2.02444  -0.00192  -0.00433  -0.00508  -0.00995   2.01449
   A15        1.82800   0.00125   0.00586  -0.00258   0.00357   1.83157
   A16        1.81565   0.00067   0.00251  -0.00048   0.00359   1.81924
   A17        1.98875  -0.00090  -0.00504  -0.00150  -0.00717   1.98158
   A18        1.93796   0.00025  -0.00156   0.00394   0.00186   1.93983
   A19        1.90902   0.00048  -0.00121  -0.00102  -0.00289   1.90613
   A20        1.85184  -0.00049   0.00438  -0.00071   0.00508   1.85692
   A21        1.83779   0.00040   0.00542  -0.00137   0.00362   1.84141
   A22        2.01031   0.00037  -0.00238  -0.00089  -0.00356   2.00675
   A23        1.89945  -0.00009  -0.00127   0.00210   0.00124   1.90069
   A24        1.94685  -0.00064  -0.00417   0.00165  -0.00283   1.94402
   A25        1.88757  -0.00127  -0.00191  -0.00299  -0.00605   1.88152
   A26        1.95149   0.00070  -0.00019  -0.00133  -0.00290   1.94858
   A27        1.90207   0.00035   0.00417  -0.00271   0.00225   1.90433
   A28        1.84462   0.00056  -0.00229   0.00198   0.00358   1.84820
   A29        1.91715   0.00063   0.00122   0.00614   0.00602   1.92318
   A30        1.95898  -0.00098  -0.00121  -0.00083  -0.00289   1.95609
   A31        1.87560  -0.00086   0.00237  -0.00802  -0.00162   1.87398
   A32        1.92207   0.00117  -0.00164   0.00089  -0.00248   1.91959
   A33        1.82120   0.00018   0.00356   0.00322   0.00567   1.82687
   A34        1.98277  -0.00083  -0.00394   0.00096  -0.00453   1.97824
   A35        1.95371  -0.00007  -0.00220   0.00211  -0.00074   1.95298
   A36        1.90143   0.00051   0.00244   0.00091   0.00435   1.90578
   A37        1.85285   0.00136   0.00310   0.00059   0.00368   1.85653
   A38        1.93975  -0.00008  -0.00044   0.00123   0.00081   1.94056
   A39        1.88962  -0.00021   0.00372  -0.00177   0.00193   1.89154
   A40        1.92854  -0.00071   0.00100  -0.00354  -0.00252   1.92601
   A41        1.94712  -0.00070  -0.00810   0.00365  -0.00444   1.94267
   A42        1.90550   0.00036   0.00068  -0.00006   0.00065   1.90615
   A43        2.27713  -0.00001  -0.00196   0.00128  -0.00049   2.27664
   A44        1.84844  -0.00018  -0.00089   0.00032  -0.00087   1.84756
   A45        2.15762   0.00019   0.00289  -0.00162   0.00137   2.15898
   A46        1.97684   0.00024  -0.00001  -0.00019  -0.00047   1.97636
   A47        2.10201   0.00036   0.00387  -0.00225   0.00175   2.10377
   A48        2.20424  -0.00061  -0.00392   0.00260  -0.00120   2.20304
   A49        1.92582  -0.00025   0.00002   0.00027   0.00033   1.92615
   A50        2.26438   0.00092   0.00216  -0.00079   0.00135   2.26573
   A51        2.09291  -0.00067  -0.00219   0.00063  -0.00162   2.09129
   A52        2.07223  -0.00023   0.00130  -0.00098   0.00024   2.07248
   A53        2.23721  -0.00051  -0.00189   0.00034  -0.00163   2.23559
   A54        1.97374   0.00073   0.00069   0.00057   0.00123   1.97496
   A55        2.22007   0.00018   0.00040  -0.00023   0.00017   2.22024
   A56        2.03420  -0.00028   0.00043  -0.00025   0.00018   2.03438
   A57        2.02891   0.00010  -0.00084   0.00048  -0.00035   2.02856
    D1       -1.71438  -0.00119  -0.06205   0.02863  -0.03320  -1.74759
    D2        0.46415  -0.00077  -0.06290   0.02650  -0.03606   0.42809
    D3        2.53020  -0.00153  -0.06290   0.02741  -0.03517   2.49503
    D4       -0.36580   0.00068   0.07544  -0.05815   0.01722  -0.34858
    D5        1.80224  -0.00017   0.07098  -0.06167   0.00902   1.81126
    D6       -2.44269   0.00107   0.07490  -0.05845   0.01598  -2.42671
    D7       -1.77672   0.00100  -0.09843   0.17330   0.07421  -1.70252
    D8        0.24396   0.00108  -0.09620   0.17366   0.07805   0.32202
    D9        2.38662   0.00113  -0.09676   0.17356   0.07686   2.46348
   D10       -2.94265  -0.00023  -0.01513   0.00252  -0.01435  -2.95700
   D11       -0.91880   0.00007  -0.01927   0.00237  -0.01526  -0.93406
   D12        1.25703  -0.00045  -0.01787  -0.00158  -0.01935   1.23768
   D13       -2.67421  -0.00011  -0.05238   0.05749   0.00511  -2.66911
   D14       -0.57645  -0.00018  -0.04948   0.05426   0.00479  -0.57167
   D15        1.51622   0.00008  -0.04650   0.05380   0.00730   1.52353
   D16        2.91558  -0.00051   0.07900  -0.06004   0.01962   2.93520
   D17        0.83238  -0.00048   0.07584  -0.05778   0.01756   0.84994
   D18       -1.36838   0.00017   0.08410  -0.06107   0.02304  -1.34534
   D19       -0.44570  -0.00029   0.11569  -0.08281   0.03343  -0.41227
   D20       -2.52890  -0.00026   0.11253  -0.08055   0.03137  -2.49753
   D21        1.55353   0.00040   0.12079  -0.08384   0.03685   1.59038
   D22       -0.15135   0.00036   0.02633  -0.02669   0.00128  -0.15007
   D23        2.98633   0.00047   0.03104  -0.03112   0.00196   2.98829
   D24       -3.10369  -0.00019  -0.00522  -0.00554  -0.01109  -3.11477
   D25        0.03399  -0.00008  -0.00051  -0.00996  -0.01041   0.02358
   D26       -3.00338   0.00036  -0.02522   0.01907  -0.00389  -3.00727
   D27        0.12424   0.00036  -0.02669   0.03070   0.00571   0.12995
   D28       -0.03624   0.00004   0.00397   0.00254   0.00635  -0.02989
   D29        3.09138   0.00005   0.00250   0.01417   0.01595   3.10733
   D30        0.02138   0.00003  -0.00565   0.00629   0.00084   0.02222
   D31       -3.10527   0.00002  -0.00426  -0.00609  -0.00944  -3.11470
   D32        0.00153  -0.00008   0.00517  -0.01269  -0.00767  -0.00614
   D33        3.12971  -0.00003   0.00420  -0.00361   0.00064   3.13036
   D34        3.13889  -0.00002   0.00153  -0.00040   0.00130   3.14019
   D35        0.00182  -0.00014  -0.00390   0.00470   0.00052   0.00234
   D36        0.00737   0.00006   0.00204  -0.00427  -0.00211   0.00526
   D37       -3.13390   0.00004   0.00216  -0.00440  -0.00215  -3.13605
   D38        3.12897  -0.00001   0.00789  -0.01601  -0.00830   3.12067
   D39       -0.01008   0.00000  -0.00324   0.01024   0.00692  -0.00315
   D40       -0.02616   0.00004   0.01007  -0.01688  -0.00688  -0.03304
   D41        3.11798   0.00005  -0.00106   0.00938   0.00834   3.12632
   D42       -0.00294   0.00000   0.00163  -0.00363  -0.00194  -0.00488
   D43        3.13833   0.00003   0.00151  -0.00351  -0.00189   3.13644
   D44       -3.13070  -0.00006  -0.00061  -0.00275  -0.00341  -3.13411
   D45        0.01057  -0.00003  -0.00073  -0.00262  -0.00336   0.00721
   D46        1.78649  -0.00103   0.02079   0.01390   0.03486   1.82135
   D47       -2.38212  -0.00054   0.02088   0.01154   0.03265  -2.34947
   D48       -0.20590  -0.00091   0.01408   0.01509   0.02912  -0.17678
   D49       -0.36824   0.00058   0.02351   0.01720   0.04069  -0.32755
   D50        1.74633   0.00107   0.02360   0.01484   0.03848   1.78481
   D51       -2.36063   0.00070   0.01680   0.01840   0.03495  -2.32569
   D52       -2.48102   0.00033   0.02656   0.01353   0.04002  -2.44100
   D53       -0.36645   0.00082   0.02665   0.01116   0.03781  -0.32863
   D54        1.80978   0.00045   0.01985   0.01472   0.03428   1.84406
   D55        0.19257   0.00033   0.01460  -0.05538  -0.04066   0.15191
   D56       -1.89978  -0.00014   0.01705  -0.05336  -0.03609  -1.93586
   D57        2.26653   0.00036   0.01918  -0.05691  -0.03810   2.22843
   D58        2.24562   0.00039   0.01671  -0.05142  -0.03433   2.21129
   D59        0.15327  -0.00008   0.01916  -0.04940  -0.02975   0.12352
   D60       -1.96361   0.00042   0.02129  -0.05295  -0.03176  -1.99537
   D61       -1.89116  -0.00014   0.01133  -0.05137  -0.03970  -1.93086
   D62        2.29968  -0.00061   0.01379  -0.04935  -0.03513   2.26455
   D63        0.18280  -0.00011   0.01591  -0.05290  -0.03714   0.14566
   D64       -1.93910   0.00053  -0.05274   0.06927   0.01612  -1.92298
   D65        2.21334   0.00020  -0.04966   0.07323   0.02330   2.23664
   D66        0.05062   0.00021  -0.04827   0.06958   0.02159   0.07220
   D67        0.11072  -0.00029  -0.05652   0.06617   0.00948   0.12021
   D68       -2.02002  -0.00062  -0.05345   0.07013   0.01666  -2.00336
   D69        2.10044  -0.00061  -0.05206   0.06648   0.01495   2.11539
   D70        2.20029   0.00028  -0.05718   0.07442   0.01746   2.21775
   D71        0.06955  -0.00005  -0.05411   0.07839   0.02464   0.09418
   D72       -2.09318  -0.00004  -0.05271   0.07474   0.02292  -2.07025
   D73        1.96475   0.00081  -0.08934   0.16058   0.06972   2.03447
   D74       -0.14028   0.00048  -0.09130   0.16072   0.06792  -0.07235
   D75       -2.26355   0.00099  -0.08743   0.16077   0.07185  -2.19170
   D76       -2.21367  -0.00002  -0.09013   0.15156   0.06279  -2.15088
   D77        1.96449  -0.00035  -0.09208   0.15170   0.06099   2.02548
   D78       -0.15879   0.00016  -0.08822   0.15174   0.06492  -0.09387
   D79       -0.02282  -0.00032  -0.09398   0.15575   0.06189   0.03906
   D80       -2.12785  -0.00065  -0.09593   0.15589   0.06008  -2.06776
   D81        2.03206  -0.00013  -0.09207   0.15594   0.06401   2.09608
   D82       -0.02333   0.00013  -0.00287   0.01444   0.01165  -0.01167
   D83        3.13016   0.00007  -0.00205   0.00640   0.00427   3.13443
   D84        3.11469   0.00023   0.00142   0.01041   0.01227   3.12696
   D85       -0.01501   0.00017   0.00223   0.00237   0.00489  -0.01012
   D86        0.03528  -0.00013  -0.01000   0.01004  -0.00018   0.03510
   D87       -3.10916  -0.00014   0.00243  -0.01925  -0.01713  -3.12629
   D88       -3.12082  -0.00007  -0.01103   0.01986   0.00882  -3.11201
   D89        0.01793  -0.00009   0.00140  -0.00943  -0.00814   0.00979
         Item               Value     Threshold  Converged?
 Maximum Force            0.004000     0.000450     NO 
 RMS     Force            0.000826     0.000300     NO 
 Maximum Displacement     0.154552     0.001800     NO 
 RMS     Displacement     0.039090     0.001200     NO 
 Predicted change in Energy=-1.317871D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.261031    0.285056    1.219802
      2          8           0        1.848667   -2.860253    0.670960
      3          8           0        3.889962   -1.942676   -0.636911
      4          8           0        4.149239    2.244643   -0.723855
      5          8           0       -4.303391    1.752727   -0.445998
      6          7           0       -0.016444    0.194441    0.643854
      7          7           0       -1.396145    2.048451    0.632095
      8          7           0       -1.672218   -1.484910   -0.278270
      9          7           0       -3.820021   -0.465586   -0.757068
     10          6           0        1.593364   -1.660130   -0.021386
     11          6           0        1.142304   -0.589637    1.027900
     12          6           0        2.817942   -1.020556   -0.714481
     13          6           0        3.120771    0.270736    0.070795
     14          6           0        2.914216    1.544302   -0.753096
     15          6           0       -1.249935   -0.226222    0.143861
     16          6           0       -0.176033    1.576334    0.942096
     17          6           0       -2.092846    0.946011    0.135665
     18          6           0       -3.463494    0.848778   -0.345087
     19          6           0       -2.926839   -1.521220   -0.696849
     20          1           0        0.797080   -1.920017   -0.766367
     21          1           0        0.947991   -1.060258    2.041518
     22          1           0        2.588255   -0.813988   -1.793633
     23          1           0        4.166227    0.269394    0.496022
     24          1           0        2.086824    2.162771   -0.314787
     25          1           0        2.669094    1.303463   -1.821918
     26          1           0        2.798195   -2.935947    0.840319
     27          1           0        4.689311   -1.478248   -0.916643
     28          1           0        0.648073    2.149990    1.385044
     29          1           0        3.947991    3.180675   -0.837878
     30          1           0       -3.308753   -2.508349   -1.038573
     31          1           0       -4.747818   -0.615974   -1.086832
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.219354   0.000000
     3  O    3.326198   2.592173   0.000000
     4  O    3.344116   5.770451   4.196239   0.000000
     5  O    6.929689   7.770135   8.990189   8.471490   0.000000
     6  N    2.350919   3.579181   4.633319   4.840132   4.689771
     7  N    4.102426   5.884360   6.744065   5.712125   3.114774
     8  N    4.565900   3.897337   5.592497   6.928021   4.175345
     9  N    6.438219   6.317255   7.851119   8.417574   2.291577
    10  C    2.402099   1.408836   2.394383   4.719451   6.826391
    11  C    1.432992   2.404590   3.485963   4.488145   6.108571
    12  C    2.399213   2.498685   1.416175   3.526183   7.646997
    13  C    1.435122   3.432425   2.447795   2.363371   7.588251
    14  C    2.429954   4.750098   3.622788   1.420076   7.227144
    15  C    3.707551   4.100889   5.474885   6.000766   3.686159
    16  C    2.771968   4.884285   5.604375   4.682949   4.358096
    17  C    4.535246   5.505426   6.688451   6.433416   2.423970
    18  C    5.961279   6.558073   7.870877   7.748910   1.238037
    19  C    5.818091   5.144839   6.830080   8.015818   3.560415
    20  H    3.309134   2.013899   3.095674   5.346323   6.293368
    21  H    2.051624   2.435083   4.075272   5.368208   6.455822
    22  H    3.224246   3.287614   2.075183   3.596709   7.476559
    23  H    2.038105   3.898253   2.500623   2.321636   8.649977
    24  H    2.431280   5.124372   4.495528   2.104186   6.404701
    25  H    3.233532   4.921796   3.664994   2.069394   7.121134
    26  H    3.287462   0.967479   2.088242   5.577676   8.606439
    27  H    3.683773   3.535489   0.965868   3.766797   9.567100
    28  H    2.471218   5.201334   5.598934   4.088347   5.294103
    29  H    3.932492   6.570888   5.127620   0.964188   8.383192
    30  H    6.627659   5.444752   7.232069   8.849386   4.415565
    31  H    7.433464   7.186115   8.750647   9.352674   2.493778
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.311075   0.000000
     8  N    2.532217   3.659184   0.000000
     9  N    4.106752   3.758368   2.425145   0.000000
    10  C    2.544300   4.808095   3.280353   5.592217   0.000000
    11  C    1.450850   3.682376   3.229416   5.275051   1.565379
    12  C    3.369723   5.384292   4.535133   6.661257   1.545648
    13  C    3.190037   4.886497   5.116334   7.028663   2.463679
    14  C    3.516015   4.555451   5.516970   7.027774   3.542377
    15  C    1.395869   2.331070   1.393131   2.733918   3.188691
    16  C    1.422689   1.344495   3.619265   4.509461   3.812318
    17  C    2.265956   1.395425   2.501529   2.402647   4.517165
    18  C    3.645314   2.582253   2.942658   1.422811   5.654309
    19  C    3.634746   4.105079   1.323103   1.384111   4.572502
    20  H    2.668610   4.744962   2.554405   4.840772   1.120984
    21  H    2.111367   4.140715   3.525229   5.560544   2.243196
    22  H    3.707119   5.472948   4.571443   6.500911   2.201505
    23  H    4.185954   5.841536   6.145286   8.117301   3.257361
    24  H    3.035959   3.611194   5.238063   6.480330   3.865768
    25  H    3.810784   4.806595   5.385616   6.809703   3.630702
    26  H    4.214276   6.517673   4.831287   7.242590   1.954958
    27  H    5.232320   7.202012   6.393482   8.570862   3.227918
    28  H    2.194337   2.180842   4.621997   5.603012   4.169968
    29  H    5.179756   5.657079   7.325817   8.581594   5.444661
    30  H    4.579840   5.216668   2.074545   2.124504   5.077883
    31  H    5.102740   4.613847   3.296687   0.996077   6.514294
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.455472   0.000000
    13  C    2.360217   1.541363   0.000000
    14  C    3.296258   2.566954   1.530826   0.000000
    15  C    2.576122   4.232651   4.399474   4.612964   0.000000
    16  C    2.537087   4.295576   3.651393   3.524818   2.244917
    17  C    3.690595   5.357795   5.257566   5.120402   1.443847
    18  C    5.016722   6.564091   6.622660   6.428484   2.508892
    19  C    4.516694   5.766583   6.354051   6.596856   2.279434
    20  H    2.260196   2.212601   3.301482   4.060043   2.808509
    21  H    1.134312   3.330739   3.221222   4.296469   3.021191
    22  H    3.178389   1.122495   2.221776   2.598172   4.339476
    23  H    3.188250   2.224221   1.128627   2.180187   5.450180
    24  H    3.204789   3.290571   2.190323   1.122140   4.129359
    25  H    3.746516   2.578689   2.202929   1.122705   4.643599
    26  H    2.877904   2.467086   3.313463   4.756581   4.920876
    27  H    4.141514   1.937105   2.548392   3.509062   6.161727
    28  H    2.806665   4.378207   3.372399   3.173942   3.284715
    29  H    5.056507   4.352308   3.158754   1.937420   6.291995
    30  H    5.269125   6.313078   7.091741   7.431744   3.293172
    31  H    6.258301   7.585714   8.002565   7.967744   3.728498
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.172972   0.000000
    18  C    3.604660   1.455765   0.000000
    19  C    4.455100   2.734201   2.455326   0.000000
    20  H    4.011267   4.168866   5.098646   3.745856   0.000000
    21  H    3.069818   4.111457   5.366703   4.767121   2.940439
    22  H    4.564991   5.360270   6.441020   5.667395   2.342410
    23  H    4.556567   6.305843   7.697778   7.412207   4.211686
    24  H    2.654088   4.376419   5.703816   6.233343   4.305406
    25  H    3.976051   5.161005   6.324271   6.368601   3.874203
    26  H    5.405282   6.283980   7.412022   6.094288   2.760075
    27  H    6.037960   7.278876   8.497644   7.619442   3.920103
    28  H    1.097468   3.243941   4.646664   5.531009   4.606053
    29  H    4.769675   6.514079   7.785287   8.330126   5.995867
    30  H    5.515579   3.845759   3.431496   1.112230   4.156693
    31  H    5.461133   3.314087   2.084508   2.070634   5.705184
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.178457   0.000000
    23  H    3.809669   2.984331   0.000000
    24  H    4.151750   3.361475   2.926808   0.000000
    25  H    4.845154   2.119183   2.946786   1.829998   0.000000
    26  H    2.895573   3.388877   3.502037   5.276101   5.007671
    27  H    4.787788   2.371664   2.307270   4.515772   3.555097
    28  H    3.290380   4.759565   4.087102   2.227014   3.884036
    29  H    5.939397   4.326625   3.209747   2.184880   2.475446
    30  H    5.450119   6.181883   8.120724   7.173247   7.132896
    31  H    6.513540   7.372703   9.096675   7.418208   7.696439
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.964477   0.000000
    28  H    5.548558   5.898600   0.000000
    29  H    6.446041   4.718191   4.110128   0.000000
    30  H    6.403740   8.065049   6.574991   9.223102   0.000000
    31  H    8.126408   9.477969   6.548005   9.491766   2.377881
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        1.948240    0.500851    1.198474
      2          8           0        1.811084   -2.675918    0.694914
      3          8           0        3.738166   -1.596555   -0.661808
      4          8           0        3.617895    2.595570   -0.803405
      5          8           0       -4.749938    1.350532   -0.361350
      6          7           0       -0.321613    0.198334    0.666429
      7          7           0       -1.862596    1.920651    0.658473
      8          7           0       -1.835465   -1.635223   -0.204457
      9          7           0       -4.074395   -0.819428   -0.655011
     10          6           0        1.436645   -1.513044   -0.006754
     11          6           0        0.909588   -0.473270    1.037992
     12          6           0        2.586293   -0.775544   -0.730237
     13          6           0        2.785426    0.548232    0.033807
     14          6           0        2.450604    1.786840   -0.801161
     15          6           0       -1.520836   -0.338106    0.194681
     16          6           0       -0.599675    1.564227    0.951147
     17          6           0       -2.465858    0.753493    0.188338
     18          6           0       -3.830435    0.527093   -0.265450
     19          6           0       -3.088894   -1.789693   -0.598988
     20          1           0        0.654002   -1.853434   -0.733536
     21          1           0        0.776292   -0.945676    2.060601
     22          1           0        2.319992   -0.605057   -1.807276
     23          1           0        3.834079    0.646515    0.439352
     24          1           0        1.578740    2.334400   -0.354811
     25          1           0        2.209388    1.510523   -1.862260
     26          1           0        2.766403   -2.663753    0.847337
     27          1           0        4.487417   -1.066062   -0.961977
     28          1           0        0.177114    2.215499    1.371717
     29          1           0        3.331230    3.508124   -0.924765
     30          1           0       -3.386355   -2.811659   -0.921726
     31          1           0       -4.990547   -1.056960   -0.965517
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6901168      0.2353310      0.1930543
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       865.1668345779 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.208038186385     A.U. after   13 cycles
             Convg  =    0.8137D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000655975    0.000664591    0.000545780
      2        8           0.000888480    0.000572586   -0.002717629
      3        8          -0.000354921    0.000033044   -0.000077721
      4        8          -0.000864198   -0.000079790   -0.000308265
      5        8          -0.000890956    0.000506863    0.000787033
      6        7           0.001191700    0.005055682    0.003247769
      7        7          -0.001302798   -0.000449630    0.000086773
      8        7          -0.000358563   -0.000315606   -0.000345491
      9        7          -0.001410755    0.000643011    0.000313871
     10        6           0.000353112   -0.003940398    0.002952901
     11        6          -0.001060165   -0.000305429   -0.001053557
     12        6           0.001791852   -0.001211758    0.000136248
     13        6          -0.000025179    0.000341176    0.000530859
     14        6           0.001675567    0.001208570   -0.000479430
     15        6           0.000182420   -0.001385113    0.000477255
     16        6           0.000406541   -0.003364966   -0.001197540
     17        6           0.000139543    0.002166137    0.000113612
     18        6           0.001881811   -0.001289269   -0.001947186
     19        6           0.000426065    0.000105061    0.000423176
     20        1          -0.000935164    0.000964674   -0.000792841
     21        1           0.000691853   -0.000013687   -0.001705276
     22        1           0.000076037    0.000694248   -0.000293365
     23        1          -0.000619216   -0.000894024   -0.000004731
     24        1           0.000002359   -0.000301060    0.000168443
     25        1          -0.000288905    0.000314185   -0.000375341
     26        1          -0.000726064    0.000832446    0.001815135
     27        1          -0.000339466    0.000018689   -0.000359496
     28        1          -0.000439024    0.000201876    0.000146407
     29        1           0.000005383   -0.000323304   -0.000110188
     30        1           0.000087076   -0.000266609   -0.000032005
     31        1           0.000471549   -0.000182197    0.000054800
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005055682 RMS     0.001198491

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003030394 RMS     0.000572788
 Search for a local minimum.
 Step number  18 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   17   18
 DE= -5.54D-04 DEPred=-1.32D-04 R= 4.21D+00
 SS=  1.41D+00  RLast= 3.08D-01 DXNew= 3.7675D+00 9.2290D-01
 Trust test= 4.21D+00 RLast= 3.08D-01 DXMaxT set to 2.24D+00
     Eigenvalues ---    0.00023   0.00162   0.00268   0.00763   0.01041
     Eigenvalues ---    0.01333   0.01358   0.01453   0.01650   0.01684
     Eigenvalues ---    0.02007   0.02024   0.02117   0.02221   0.02356
     Eigenvalues ---    0.02398   0.02462   0.03078   0.03179   0.03995
     Eigenvalues ---    0.04417   0.04944   0.05215   0.05592   0.05827
     Eigenvalues ---    0.06021   0.06187   0.06458   0.07296   0.07526
     Eigenvalues ---    0.07773   0.08699   0.10968   0.11468   0.13478
     Eigenvalues ---    0.13718   0.15024   0.15972   0.16015   0.16036
     Eigenvalues ---    0.16174   0.16852   0.18195   0.18628   0.21010
     Eigenvalues ---    0.22315   0.22408   0.23795   0.24277   0.24576
     Eigenvalues ---    0.24703   0.25442   0.25500   0.27225   0.28206
     Eigenvalues ---    0.31513   0.31699   0.33551   0.33825   0.34180
     Eigenvalues ---    0.34283   0.34310   0.34685   0.35112   0.36146
     Eigenvalues ---    0.36564   0.37677   0.39350   0.41025   0.41351
     Eigenvalues ---    0.42882   0.43979   0.44326   0.45904   0.47137
     Eigenvalues ---    0.47673   0.50092   0.52492   0.52863   0.52894
     Eigenvalues ---    0.53944   0.55353   0.57651   0.61179   0.64040
     Eigenvalues ---    0.85378   0.984951000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-2.06502864D-04.
 DIIS coeffs:      0.78410     -0.90286     -0.56586      3.58071     -1.89609
 Matrix for removal  1 Erem=-0.206611500322424     Crem= 0.000D+00
 En-DIIS coeffs:      1.00000      0.00000      0.00000      0.00000      0.00000
 Point #    5 is marked for removal
 Maximum step size (   2.240) exceeded in Quadratic search.
    -- Step size scaled by   0.633
 Iteration  1 RMS(Cart)=  0.15209429 RMS(Int)=  0.09842442
 Iteration  2 RMS(Cart)=  0.07318131 RMS(Int)=  0.04766197
 Iteration  3 RMS(Cart)=  0.05395273 RMS(Int)=  0.00987247
 Iteration  4 RMS(Cart)=  0.00976888 RMS(Int)=  0.00112553
 Iteration  5 RMS(Cart)=  0.00034115 RMS(Int)=  0.00106907
 Iteration  6 RMS(Cart)=  0.00000032 RMS(Int)=  0.00106907
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70796   0.00030   0.00000   0.00356   0.00533   2.71329
    R2        2.71199   0.00088   0.00000   0.00390   0.00458   2.71656
    R3        2.66231  -0.00161   0.00000  -0.01680  -0.01680   2.64551
    R4        1.82827  -0.00046   0.00000   0.00190   0.00190   1.83017
    R5        2.67618  -0.00058   0.00000   0.00496   0.00496   2.68115
    R6        1.82523  -0.00017   0.00000  -0.00123  -0.00123   1.82399
    R7        2.68355  -0.00095   0.00000   0.00165   0.00165   2.68520
    R8        1.82205  -0.00030   0.00000  -0.00171  -0.00171   1.82034
    R9        2.33955   0.00091   0.00000   0.00072   0.00072   2.34027
   R10        2.74171  -0.00010   0.00000  -0.00184  -0.00184   2.73987
   R11        2.63781   0.00034   0.00000   0.00285   0.00287   2.64068
   R12        2.68849  -0.00245   0.00000  -0.00158  -0.00152   2.68698
   R13        2.54073   0.00102   0.00000   0.00193   0.00195   2.54267
   R14        2.63697  -0.00116   0.00000   0.00078   0.00073   2.63770
   R15        2.63264   0.00027   0.00000   0.00018   0.00017   2.63281
   R16        2.50030  -0.00032   0.00000  -0.00165  -0.00166   2.49865
   R17        2.68872  -0.00018   0.00000  -0.00255  -0.00255   2.68618
   R18        2.61559   0.00036   0.00000   0.00151   0.00150   2.61709
   R19        1.88231  -0.00043   0.00000  -0.00159  -0.00159   1.88072
   R20        2.95814   0.00056   0.00000   0.00188   0.00240   2.96054
   R21        2.92085   0.00057   0.00000   0.00226   0.00074   2.92159
   R22        2.11835   0.00097   0.00000   0.00799   0.00799   2.12634
   R23        2.14354  -0.00164   0.00000  -0.00386  -0.00386   2.13968
   R24        2.91275   0.00028   0.00000   0.00369   0.00239   2.91514
   R25        2.12121   0.00039   0.00000  -0.00037  -0.00037   2.12084
   R26        2.89284   0.00120   0.00000  -0.00300  -0.00300   2.88984
   R27        2.13280  -0.00057   0.00000   0.00036   0.00036   2.13316
   R28        2.12054  -0.00010   0.00000   0.00129   0.00129   2.12183
   R29        2.12161   0.00035   0.00000   0.00055   0.00055   2.12215
   R30        2.72848   0.00033   0.00000  -0.00055  -0.00060   2.72788
   R31        2.07391  -0.00017   0.00000   0.00116   0.00116   2.07508
   R32        2.75100  -0.00004   0.00000   0.00164   0.00165   2.75265
   R33        2.10181   0.00022   0.00000   0.00084   0.00084   2.10265
    A1        1.93305  -0.00009   0.00000  -0.00109  -0.00543   1.92762
    A2        1.90766   0.00039   0.00000  -0.01670  -0.01670   1.89096
    A3        1.87289  -0.00046   0.00000  -0.00441  -0.00441   1.86849
    A4        1.87005  -0.00013   0.00000  -0.00009  -0.00009   1.86996
    A5        2.26232  -0.00298   0.00000   0.00885   0.00848   2.27080
    A6        2.16401   0.00303   0.00000  -0.01506  -0.01527   2.14874
    A7        1.84282  -0.00006   0.00000   0.00021   0.00014   1.84297
    A8        1.83143  -0.00011   0.00000  -0.00150  -0.00144   1.82998
    A9        1.99115   0.00009   0.00000   0.00108   0.00108   1.99223
   A10        2.12969  -0.00034   0.00000  -0.00187  -0.00187   2.12782
   A11        2.05865   0.00042   0.00000   0.00428   0.00428   2.06293
   A12        2.09478  -0.00008   0.00000  -0.00236  -0.00237   2.09241
   A13        1.88110  -0.00001   0.00000   0.04607   0.04822   1.92932
   A14        2.01449  -0.00015   0.00000  -0.02814  -0.02702   1.98747
   A15        1.83157   0.00051   0.00000  -0.02166  -0.02297   1.80860
   A16        1.81924   0.00011   0.00000   0.00994   0.00489   1.82413
   A17        1.98158  -0.00025   0.00000  -0.00994  -0.00825   1.97334
   A18        1.93983  -0.00023   0.00000   0.00460   0.00588   1.94571
   A19        1.90613   0.00000   0.00000  -0.01087  -0.00995   1.89619
   A20        1.85692  -0.00006   0.00000   0.00581   0.00360   1.86052
   A21        1.84141   0.00019   0.00000   0.00027   0.00085   1.84226
   A22        2.00675   0.00093   0.00000   0.00613   0.00683   2.01358
   A23        1.90069  -0.00022   0.00000  -0.00099  -0.00145   1.89924
   A24        1.94402  -0.00087   0.00000  -0.00101  -0.00058   1.94344
   A25        1.88152  -0.00019   0.00000  -0.02015  -0.01818   1.86333
   A26        1.94858   0.00048   0.00000  -0.01086  -0.00893   1.93966
   A27        1.90433  -0.00013   0.00000   0.00088  -0.00032   1.90400
   A28        1.84820  -0.00010   0.00000   0.00484  -0.00210   1.84610
   A29        1.92318   0.00032   0.00000   0.02222   0.02445   1.94762
   A30        1.95609  -0.00036   0.00000   0.00280   0.00444   1.96053
   A31        1.87398   0.00006   0.00000  -0.01548  -0.01901   1.85497
   A32        1.91959   0.00023   0.00000  -0.00212  -0.00071   1.91889
   A33        1.82687  -0.00011   0.00000   0.00530   0.00631   1.83318
   A34        1.97824  -0.00002   0.00000   0.00725   0.00838   1.98663
   A35        1.95298  -0.00057   0.00000  -0.00115  -0.00041   1.95257
   A36        1.90578   0.00040   0.00000   0.00559   0.00469   1.91047
   A37        1.85653   0.00067   0.00000   0.00685   0.00684   1.86337
   A38        1.94056   0.00008   0.00000   0.00329   0.00332   1.94388
   A39        1.89154  -0.00044   0.00000  -0.00397  -0.00402   1.88753
   A40        1.92601  -0.00059   0.00000  -0.01155  -0.01154   1.91448
   A41        1.94267   0.00032   0.00000   0.00798   0.00797   1.95064
   A42        1.90615  -0.00002   0.00000  -0.00214  -0.00212   1.90403
   A43        2.27664  -0.00002   0.00000   0.00147   0.00142   2.27806
   A44        1.84756   0.00002   0.00000  -0.00098  -0.00095   1.84661
   A45        2.15898   0.00000   0.00000  -0.00046  -0.00049   2.15849
   A46        1.97636   0.00043   0.00000   0.00101   0.00095   1.97731
   A47        2.10377   0.00022   0.00000   0.00139   0.00112   2.10489
   A48        2.20304  -0.00065   0.00000  -0.00225  -0.00252   2.20052
   A49        1.92615  -0.00029   0.00000   0.00155   0.00149   1.92765
   A50        2.26573   0.00068   0.00000  -0.00003  -0.00005   2.26568
   A51        2.09129  -0.00040   0.00000  -0.00147  -0.00146   2.08983
   A52        2.07248  -0.00023   0.00000   0.00121   0.00113   2.07360
   A53        2.23559  -0.00030   0.00000  -0.00402  -0.00410   2.23148
   A54        1.97496   0.00054   0.00000   0.00244   0.00239   1.97735
   A55        2.22024   0.00010   0.00000   0.00040   0.00040   2.22064
   A56        2.03438  -0.00024   0.00000   0.00114   0.00114   2.03553
   A57        2.02856   0.00014   0.00000  -0.00154  -0.00154   2.02702
    D1       -1.74759  -0.00096   0.00000  -0.01228  -0.01236  -1.75995
    D2        0.42809   0.00014   0.00000  -0.00768  -0.00777   0.42032
    D3        2.49503  -0.00080   0.00000  -0.00596  -0.00630   2.48872
    D4       -0.34858  -0.00018   0.00000  -0.11289  -0.11250  -0.46109
    D5        1.81126  -0.00001   0.00000  -0.11529  -0.11480   1.69646
    D6       -2.42671   0.00050   0.00000  -0.10690  -0.10621  -2.53292
    D7       -1.70252   0.00116   0.00000   0.65748   0.65972  -1.04280
    D8        0.32202   0.00121   0.00000   0.68495   0.68233   1.00435
    D9        2.46348   0.00119   0.00000   0.65734   0.65773   3.12121
   D10       -2.95700  -0.00017   0.00000  -0.03822  -0.03531  -2.99231
   D11       -0.93406  -0.00014   0.00000  -0.05038  -0.05313  -0.98719
   D12        1.23768  -0.00037   0.00000  -0.05368  -0.05384   1.18384
   D13       -2.66911   0.00018   0.00000   0.14906   0.14905  -2.52006
   D14       -0.57167  -0.00008   0.00000   0.14116   0.14117  -0.43050
   D15        1.52353  -0.00034   0.00000   0.13799   0.13800   1.66152
   D16        2.93520  -0.00001   0.00000  -0.02105  -0.02200   2.91320
   D17        0.84994  -0.00055   0.00000  -0.02464  -0.02384   0.82610
   D18       -1.34534   0.00010   0.00000  -0.02712  -0.02707  -1.37240
   D19       -0.41227   0.00000   0.00000  -0.06491  -0.06580  -0.47806
   D20       -2.49753  -0.00054   0.00000  -0.06850  -0.06764  -2.56517
   D21        1.59038   0.00011   0.00000  -0.07098  -0.07086   1.51952
   D22       -0.15007   0.00040   0.00000  -0.06228  -0.06251  -0.21258
   D23        2.98829   0.00060   0.00000  -0.05193  -0.05221   2.93607
   D24       -3.11477   0.00002   0.00000  -0.02291  -0.02285  -3.13762
   D25        0.02358   0.00022   0.00000  -0.01256  -0.01255   0.01104
   D26       -3.00727   0.00034   0.00000   0.04222   0.04191  -2.96536
   D27        0.12995   0.00008   0.00000   0.07731   0.07712   0.20706
   D28       -0.02989  -0.00006   0.00000   0.00862   0.00864  -0.02125
   D29        3.10733  -0.00032   0.00000   0.04371   0.04384  -3.13202
   D30        0.02222  -0.00013   0.00000  -0.00050  -0.00053   0.02169
   D31       -3.11470   0.00015   0.00000  -0.03798  -0.03803   3.13045
   D32       -0.00614   0.00028   0.00000  -0.00775  -0.00772  -0.01386
   D33        3.13036   0.00009   0.00000   0.00585   0.00585   3.13621
   D34        3.14019  -0.00002   0.00000   0.01044   0.01042  -3.13258
   D35        0.00234  -0.00025   0.00000  -0.00152  -0.00149   0.00085
   D36        0.00526   0.00019   0.00000  -0.00389  -0.00390   0.00136
   D37       -3.13605   0.00017   0.00000  -0.00392  -0.00393  -3.13998
   D38        3.12067   0.00041   0.00000  -0.01194  -0.01196   3.10871
   D39       -0.00315  -0.00030   0.00000   0.00859   0.00860   0.00545
   D40       -0.03304   0.00045   0.00000  -0.00761  -0.00763  -0.04067
   D41        3.12632  -0.00026   0.00000   0.01292   0.01294   3.13926
   D42       -0.00488   0.00010   0.00000   0.00002   0.00001  -0.00487
   D43        3.13644   0.00011   0.00000   0.00005   0.00003   3.13647
   D44       -3.13411   0.00005   0.00000  -0.00445  -0.00444  -3.13855
   D45        0.00721   0.00006   0.00000  -0.00442  -0.00442   0.00279
   D46        1.82135  -0.00026   0.00000   0.12063   0.12047   1.94182
   D47       -2.34947   0.00028   0.00000   0.11487   0.11472  -2.23475
   D48       -0.17678  -0.00001   0.00000   0.11755   0.11771  -0.05907
   D49       -0.32755  -0.00013   0.00000   0.12446   0.12401  -0.20354
   D50        1.78481   0.00041   0.00000   0.11870   0.11827   1.90308
   D51       -2.32569   0.00011   0.00000   0.12138   0.12126  -2.20443
   D52       -2.44100   0.00022   0.00000   0.11780   0.11821  -2.32278
   D53       -0.32863   0.00076   0.00000   0.11203   0.11247  -0.21616
   D54        1.84406   0.00047   0.00000   0.11471   0.11546   1.95952
   D55        0.15191   0.00044   0.00000  -0.25378  -0.25363  -0.10172
   D56       -1.93586   0.00003   0.00000  -0.23340  -0.23317  -2.16903
   D57        2.22843   0.00035   0.00000  -0.25209  -0.25122   1.97721
   D58        2.21129   0.00042   0.00000  -0.20553  -0.20591   2.00538
   D59        0.12352   0.00001   0.00000  -0.18515  -0.18545  -0.06193
   D60       -1.99537   0.00033   0.00000  -0.20384  -0.20350  -2.19887
   D61       -1.93086   0.00005   0.00000  -0.20879  -0.20955  -2.14041
   D62        2.26455  -0.00036   0.00000  -0.18841  -0.18909   2.07547
   D63        0.14566  -0.00004   0.00000  -0.20710  -0.20714  -0.06148
   D64       -1.92298   0.00012   0.00000   0.21371   0.21412  -1.70886
   D65        2.23664  -0.00020   0.00000   0.22263   0.22305   2.45968
   D66        0.07220  -0.00027   0.00000   0.21044   0.21048   0.28268
   D67        0.12021   0.00008   0.00000   0.18679   0.18675   0.30695
   D68       -2.00336  -0.00024   0.00000   0.19571   0.19567  -1.80769
   D69        2.11539  -0.00031   0.00000   0.18352   0.18310   2.29849
   D70        2.21775   0.00020   0.00000   0.21852   0.21789   2.43563
   D71        0.09418  -0.00013   0.00000   0.22743   0.22681   0.32099
   D72       -2.07025  -0.00019   0.00000   0.21525   0.21424  -1.85601
   D73        2.03447   0.00014   0.00000   0.54455   0.54596   2.58043
   D74       -0.07235  -0.00002   0.00000   0.54292   0.54435   0.47200
   D75       -2.19170   0.00019   0.00000   0.54816   0.54960  -1.64209
   D76       -2.15088   0.00038   0.00000   0.52810   0.52673  -1.62415
   D77        2.02548   0.00021   0.00000   0.52647   0.52513   2.55060
   D78       -0.09387   0.00042   0.00000   0.53171   0.53038   0.43651
   D79        0.03906  -0.00008   0.00000   0.53626   0.53616   0.57522
   D80       -2.06776  -0.00024   0.00000   0.53463   0.53455  -1.53321
   D81        2.09608  -0.00003   0.00000   0.53987   0.53981   2.63588
   D82       -0.01167  -0.00031   0.00000   0.01310   0.01307   0.00140
   D83        3.13443  -0.00014   0.00000   0.00105   0.00106   3.13549
   D84        3.12696  -0.00012   0.00000   0.02257   0.02249  -3.13374
   D85       -0.01012   0.00004   0.00000   0.01052   0.01047   0.00035
   D86        0.03510  -0.00036   0.00000  -0.00507  -0.00507   0.03003
   D87       -3.12629   0.00044   0.00000  -0.02787  -0.02782   3.12908
   D88       -3.11201  -0.00056   0.00000   0.00963   0.00959  -3.10242
   D89        0.00979   0.00023   0.00000  -0.01317  -0.01316  -0.00337
         Item               Value     Threshold  Converged?
 Maximum Force            0.003030     0.000450     NO 
 RMS     Force            0.000573     0.000300     NO 
 Maximum Displacement     1.222924     0.001800     NO 
 RMS     Displacement     0.235021     0.001200     NO 
 Predicted change in Energy=-1.713827D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.268230    0.275477    1.233164
      2          8           0        1.786590   -2.906042    0.422477
      3          8           0        3.991248   -1.919513   -0.318978
      4          8           0        3.991954    1.989999   -1.370999
      5          8           0       -4.343207    1.718425   -0.203909
      6          7           0       -0.002790    0.171254    0.661935
      7          7           0       -1.436194    1.972420    0.877197
      8          7           0       -1.613382   -1.427593   -0.466528
      9          7           0       -3.795619   -0.424358   -0.803467
     10          6           0        1.638340   -1.620627   -0.111916
     11          6           0        1.168343   -0.616096    0.994617
     12          6           0        2.952542   -1.012951   -0.653989
     13          6           0        3.128243    0.331027    0.082588
     14          6           0        2.781187    1.552473   -0.769579
     15          6           0       -1.228442   -0.223460    0.119096
     16          6           0       -0.198066    1.503837    1.117840
     17          6           0       -2.106921    0.912731    0.264444
     18          6           0       -3.479480    0.831010   -0.216384
     19          6           0       -2.866903   -1.448332   -0.886693
     20          1           0        0.880067   -1.760118   -0.931466
     21          1           0        0.985993   -1.143654    1.979740
     22          1           0        2.920419   -0.887224   -1.768762
     23          1           0        4.170037    0.448167    0.501125
     24          1           0        2.334418    2.352195   -0.120292
     25          1           0        2.056445    1.296613   -1.588361
     26          1           0        2.446378   -2.867600    1.130408
     27          1           0        4.826202   -1.484672   -0.532065
     28          1           0        0.624602    2.060815    1.585581
     29          1           0        3.957608    2.951830   -1.411184
     30          1           0       -3.218585   -2.391802   -1.360217
     31          1           0       -4.716657   -0.560433   -1.155122
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.318321   0.000000
     3  O    3.193104   2.526562   0.000000
     4  O    3.562650   5.661396   4.048584   0.000000
     5  O    6.917975   7.704055   9.094557   8.420853   0.000000
     6  N    2.344077   3.567768   4.613658   4.837214   4.688565
     7  N    4.090121   5.864512   6.784917   5.875328   3.111917
     8  N    4.566872   3.812605   5.628112   6.627050   4.173528
     9  N    6.434897   6.230790   7.943898   8.172974   2.291472
    10  C    2.408571   1.399945   2.380837   4.490146   6.851032
    11  C    1.435813   2.439965   3.375385   4.512277   6.104394
    12  C    2.385304   2.470226   1.418801   3.257636   7.803265
    13  C    1.437544   3.520537   2.443556   2.368776   7.604572
    14  C    2.429983   4.721078   3.704318   1.420948   7.148742
    15  C    3.703620   4.047061   5.505785   5.862791   3.684699
    16  C    2.757678   4.885635   5.597690   4.897647   4.356060
    17  C    4.526197   5.455953   6.749048   6.405580   2.422700
    18  C    5.953653   6.488852   7.961638   7.648445   1.238420
    19  C    5.816778   5.049142   6.897720   7.687691   3.560058
    20  H    3.279675   1.992006   3.174901   4.892894   6.317610
    21  H    2.053154   2.484358   3.862334   5.484801   6.431189
    22  H    3.284628   3.187904   2.077058   3.095935   7.873909
    23  H    2.045133   4.115547   2.512060   2.431832   8.636316
    24  H    2.479714   5.314487   4.586071   2.107814   6.708154
    25  H    3.008085   4.666755   3.962103   2.067420   6.561264
    26  H    3.149798   0.968486   2.320822   5.678213   8.301234
    27  H    3.571747   3.488652   0.965216   3.670575   9.718312
    28  H    2.452171   5.231892   5.550195   4.481678   5.291373
    29  H    4.124250   6.510783   4.992397   0.963282   8.478345
    30  H    6.629113   5.337997   7.299926   8.437545   4.415403
    31  H    7.429085   7.091045   8.852900   9.076961   2.497492
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.311965   0.000000
     8  N    2.534511   3.660202   0.000000
     9  N    4.109465   3.759796   2.425317   0.000000
    10  C    2.550097   4.831262   3.276692   5.606889   0.000000
    11  C    1.449879   3.673937   3.245222   5.283065   1.566651
    12  C    3.444994   5.524308   4.588544   6.775430   1.546040
    13  C    3.188188   4.915248   5.086972   7.021080   2.463047
    14  C    3.421626   4.546925   5.318352   6.867560   3.436158
    15  C    1.397389   2.332331   1.393223   2.735302   3.197481
    16  C    1.421887   1.345525   3.620307   4.511290   3.827136
    17  C    2.266088   1.395809   2.501003   2.404151   4.537238
    18  C    3.646107   2.583361   2.940439   1.421464   5.675696
    19  C    3.636544   4.106066   1.322226   1.384905   4.574623
    20  H    2.654913   4.750596   2.558130   4.864429   1.125210
    21  H    2.107910   4.097866   3.580726   5.579197   2.242339
    22  H    3.946368   5.844548   4.747965   6.800824   2.219628
    23  H    4.185095   5.821907   6.156522   8.118801   3.326442
    24  H    3.291037   3.918766   5.476477   6.764120   4.033350
    25  H    3.251264   4.328304   4.706107   6.150159   3.296209
    26  H    3.930969   6.210014   4.594070   6.976519   1.936810
    27  H    5.242794   7.290755   6.440171   8.691014   3.218303
    28  H    2.194808   2.180940   4.624793   5.605531   4.178777
    29  H    5.264426   5.940457   7.148961   8.478236   5.289089
    30  H    4.582542   5.218177   2.074862   2.124564   5.073725
    31  H    5.104665   4.615962   3.294911   0.995233   6.526736
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.461455   0.000000
    13  C    2.360095   1.542626   0.000000
    14  C    3.227436   2.573737   1.529237   0.000000
    15  C    2.581720   4.324532   4.391981   4.474461   0.000000
    16  C    2.525148   4.404536   3.675808   3.527133   2.245600
    17  C    3.687521   5.490895   5.270521   5.037070   1.443530
    18  C    5.016263   6.705415   6.633353   6.326333   2.508312
    19  C    4.529365   5.840346   6.328301   6.396832   2.279578
    20  H    2.258691   2.220451   3.233495   3.822790   2.812616
    21  H    1.132271   3.289518   3.219178   4.248597   3.035206
    22  H    3.283222   1.122300   2.225943   2.640051   4.606261
    23  H    3.222787   2.225186   1.128817   2.182449   5.453494
    24  H    3.378387   3.462820   2.180926   1.122823   4.402871
    25  H    3.334510   2.647665   2.207528   1.122996   4.002064
    26  H    2.592505   2.622975   3.434251   4.822767   4.638807
    27  H    4.057723   1.935973   2.560786   3.669161   6.218793
    28  H    2.794770   4.459038   3.394020   3.233582   3.286679
    29  H    5.128155   4.159687   3.128547   1.937479   6.270513
    30  H    5.286162   6.362608   7.055332   7.204402   3.294047
    31  H    6.265596   7.698864   7.991814   7.799402   3.728918
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.172882   0.000000
    18  C    3.605625   1.456638   0.000000
    19  C    4.456024   2.734466   2.453562   0.000000
    20  H    4.001929   4.182872   5.121615   3.760186   0.000000
    21  H    3.025571   4.091097   5.353757   4.811868   2.977645
    22  H    4.875920   5.713835   6.805947   5.880985   2.371929
    23  H    4.535978   6.298574   7.692626   7.418980   4.213400
    24  H    2.943834   4.684610   6.010378   6.487304   4.436694
    25  H    3.528355   4.573169   5.722375   5.680353   3.340506
    26  H    5.109081   5.981080   7.114025   5.857813   2.816233
    27  H    6.074261   7.379035   8.628233   7.701360   3.975849
    28  H    1.098084   3.244182   4.647901   5.533250   4.582610
    29  H    5.075655   6.613937   7.825324   8.136981   5.648348
    30  H    5.517273   3.846460   3.429714   1.112673   4.169148
    31  H    5.463079   3.316037   2.085174   2.069301   5.728227
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.225995   0.000000
    23  H    3.854651   2.914996   0.000000
    24  H    4.295270   3.681669   2.716795   0.000000
    25  H    4.453327   2.355449   3.090806   1.829412   0.000000
    26  H    2.413727   3.542851   3.789631   5.368709   4.988429
    27  H    4.601377   2.349122   2.287772   4.593483   4.064832
    28  H    3.248782   5.021287   4.043116   2.432772   3.564841
    29  H    6.091129   3.992738   3.157591   2.158868   2.526965
    30  H    5.512863   6.333880   8.131528   7.408020   6.440683
    31  H    6.533584   7.668656   9.095810   7.698827   7.036422
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.215567   0.000000
    28  H    5.274023   5.891379   0.000000
    29  H    6.527577   4.605415   4.569840   0.000000
    30  H    6.206561   8.138017   6.578268   8.947331   0.000000
    31  H    7.864841   9.607735   6.550682   9.361861   2.374909
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.921628   -0.551881    1.256566
      2          8           0       -1.789688    2.679182    0.512202
      3          8           0       -3.876712    1.475207   -0.248251
      4          8           0       -3.457150   -2.388764   -1.381711
      5          8           0        4.802963   -1.240137   -0.214681
      6          7           0        0.323079   -0.190475    0.686147
      7          7           0        1.943711   -1.829845    0.862793
      8          7           0        1.747776    1.596433   -0.409728
      9          7           0        4.024822    0.842670   -0.768985
     10          6           0       -1.504681    1.428725   -0.049024
     11          6           0       -0.925449    0.458330    1.035973
     12          6           0       -2.746930    0.693620   -0.602810
     13          6           0       -2.773920   -0.676437    0.105647
     14          6           0       -2.299130   -1.835203   -0.772078
     15          6           0        1.497195    0.345827    0.150866
     16          6           0        0.662831   -1.503214    1.113986
     17          6           0        2.493958   -0.691284    0.271871
     18          6           0        3.848190   -0.451436   -0.208048
     19          6           0        2.990450    1.761522   -0.830192
     20          1           0       -0.768364    1.666462   -0.865979
     21          1           0       -0.798425    0.982035    2.031783
     22          1           0       -2.704633    0.595210   -1.719987
     23          1           0       -3.795679   -0.914371    0.522330
     24          1           0       -1.766500   -2.595091   -0.139933
     25          1           0       -1.608745   -1.485454   -1.585813
     26          1           0       -2.439367    2.554854    1.219609
     27          1           0       -4.660289    0.956986   -0.469826
     28          1           0       -0.093322   -2.155586    1.570531
     29          1           0       -3.318973   -3.340176   -1.442003
     30          1           0        3.236520    2.747132   -1.284135
     31          1           0        4.924681    1.084960   -1.118326
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7013260      0.2327274      0.1962771
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       866.1222652115 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.207916948629     A.U. after   18 cycles
             Convg  =    0.4734D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000642817    0.000365707   -0.000281228
      2        8           0.000378636   -0.000701205    0.003779405
      3        8          -0.001842954    0.000600571    0.001410388
      4        8          -0.001255688   -0.001300044    0.000908795
      5        8          -0.001043777   -0.000451062    0.001724324
      6        7           0.000701098    0.003553543    0.003129760
      7        7          -0.000220824   -0.001692672    0.000483638
      8        7           0.000916358   -0.000330665    0.000507362
      9        7          -0.000313196   -0.000860296    0.001034973
     10        6          -0.004809495   -0.000515310   -0.001161233
     11        6           0.001011205    0.000994083   -0.003273820
     12        6           0.004937754   -0.001055784    0.000199253
     13        6          -0.000758556   -0.002503362    0.001937749
     14        6           0.001997693    0.001297025   -0.002013234
     15        6           0.000438524   -0.001477158    0.001456206
     16        6          -0.001015534   -0.000468573   -0.002322133
     17        6          -0.000048131    0.001808561    0.000015353
     18        6           0.002451393    0.001734891   -0.004147931
     19        6          -0.000905166    0.000028070    0.000154122
     20        1           0.001478757    0.001810745   -0.000928890
     21        1           0.000421506    0.000185354   -0.000541992
     22        1          -0.000935848    0.001812769    0.000860491
     23        1          -0.002323232   -0.000824002   -0.000190685
     24        1          -0.000012687   -0.000936606    0.000174311
     25        1          -0.000046846   -0.000572505    0.000683444
     26        1           0.002319084   -0.000204331   -0.002841166
     27        1           0.000111415   -0.000056714   -0.001176185
     28        1          -0.000801061   -0.000485872    0.000661924
     29        1          -0.000245309    0.000256205   -0.000245803
     30        1           0.000294050   -0.000101404    0.000031306
     31        1          -0.000236352    0.000090041   -0.000028505
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004937754 RMS     0.001537178

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.004652165 RMS     0.000950400
 Search for a local minimum.
 Step number  19 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   18   19
 DE=  1.21D-04 DEPred=-1.71D-03 R=-7.07D-02
 Trust test=-7.07D-02 RLast= 2.24D+00 DXMaxT set to 1.12D+00
     Eigenvalues ---    0.00083   0.00170   0.00241   0.00835   0.01159
     Eigenvalues ---    0.01366   0.01390   0.01500   0.01651   0.01684
     Eigenvalues ---    0.02009   0.02022   0.02118   0.02222   0.02356
     Eigenvalues ---    0.02399   0.02469   0.03074   0.03207   0.03946
     Eigenvalues ---    0.04366   0.04909   0.05216   0.05548   0.05842
     Eigenvalues ---    0.06027   0.06351   0.06519   0.07291   0.07524
     Eigenvalues ---    0.07790   0.08722   0.10919   0.11526   0.13502
     Eigenvalues ---    0.13820   0.15026   0.15960   0.16011   0.16037
     Eigenvalues ---    0.16149   0.16708   0.18139   0.18628   0.21195
     Eigenvalues ---    0.22317   0.22438   0.23688   0.24245   0.24406
     Eigenvalues ---    0.24679   0.25362   0.25503   0.27035   0.28213
     Eigenvalues ---    0.31539   0.31801   0.33542   0.33797   0.34208
     Eigenvalues ---    0.34277   0.34305   0.34676   0.35109   0.36137
     Eigenvalues ---    0.36514   0.37658   0.39338   0.41040   0.41334
     Eigenvalues ---    0.42827   0.43955   0.44359   0.45919   0.47104
     Eigenvalues ---    0.47694   0.50096   0.52446   0.52865   0.52899
     Eigenvalues ---    0.53900   0.55356   0.57639   0.61140   0.64097
     Eigenvalues ---    0.85369   0.984961000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-5.57269399D-04.
 DIIS coeffs:      0.25042      0.13511     -0.16602     -0.27925      1.05973
 EnCoef did   100 forward-backward iterations
 Matrix for removal  3 Erem=-0.207483686926139     Crem= 0.146D-03
 En-DIIS coeffs:      0.53923      0.01120      0.00015      0.00097      0.44846
 Point #    5 is marked for removal
 Maximum step size (   1.120) exceeded in Quadratic search.
    -- Step size scaled by   0.530
 Iteration  1 RMS(Cart)=  0.15284785 RMS(Int)=  0.01998176
 Iteration  2 RMS(Cart)=  0.02306475 RMS(Int)=  0.00116142
 Iteration  3 RMS(Cart)=  0.00096178 RMS(Int)=  0.00068673
 Iteration  4 RMS(Cart)=  0.00000210 RMS(Int)=  0.00068673
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00068673
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.71329  -0.00178  -0.00134  -0.00220  -0.00476   2.70853
    R2        2.71656  -0.00128  -0.00118  -0.00087  -0.00233   2.71424
    R3        2.64551   0.00148   0.00496   0.00020   0.00516   2.65068
    R4        1.83017  -0.00051  -0.00067  -0.00042  -0.00109   1.82908
    R5        2.68115  -0.00156  -0.00267  -0.00102  -0.00369   2.67745
    R6        1.82399   0.00033   0.00042  -0.00017   0.00024   1.82424
    R7        2.68520  -0.00188  -0.00161  -0.00203  -0.00364   2.68156
    R8        1.82034   0.00027   0.00061   0.00000   0.00060   1.82094
    R9        2.34027   0.00042   0.00000   0.00052   0.00052   2.34080
   R10        2.73987  -0.00006   0.00001  -0.00113  -0.00113   2.73875
   R11        2.64068  -0.00091  -0.00049   0.00079   0.00028   2.64096
   R12        2.68698  -0.00118  -0.00154  -0.00380  -0.00537   2.68160
   R13        2.54267  -0.00038   0.00024   0.00119   0.00143   2.54411
   R14        2.63770  -0.00142  -0.00081  -0.00098  -0.00175   2.63594
   R15        2.63281  -0.00016  -0.00017   0.00034   0.00016   2.63297
   R16        2.49865   0.00049   0.00050   0.00001   0.00050   2.49915
   R17        2.68618   0.00052   0.00055  -0.00021   0.00036   2.68654
   R18        2.61709   0.00008  -0.00026   0.00066   0.00040   2.61749
   R19        1.88072   0.00022   0.00028  -0.00040  -0.00012   1.88060
   R20        2.96054   0.00030  -0.00038   0.00046  -0.00049   2.96006
   R21        2.92159  -0.00087  -0.00043  -0.00062  -0.00014   2.92146
   R22        2.12634  -0.00054  -0.00244   0.00124  -0.00121   2.12513
   R23        2.13968  -0.00063   0.00024  -0.00133  -0.00109   2.13859
   R24        2.91514  -0.00251  -0.00041  -0.00080  -0.00016   2.91498
   R25        2.12084  -0.00062   0.00056   0.00056   0.00112   2.12196
   R26        2.88984  -0.00083   0.00063  -0.00017   0.00046   2.89030
   R27        2.13316  -0.00230  -0.00113  -0.00148  -0.00262   2.13054
   R28        2.12183  -0.00056  -0.00033  -0.00026  -0.00059   2.12124
   R29        2.12215  -0.00034   0.00029   0.00070   0.00099   2.12315
   R30        2.72788   0.00017   0.00048   0.00027   0.00076   2.72864
   R31        2.07508  -0.00056  -0.00051  -0.00042  -0.00093   2.07415
   R32        2.75265  -0.00033  -0.00045   0.00021  -0.00023   2.75241
   R33        2.10265  -0.00002  -0.00015   0.00018   0.00003   2.10268
    A1        1.92762  -0.00077   0.00326   0.00326   0.00940   1.93702
    A2        1.89096  -0.00095   0.00456  -0.00016   0.00440   1.89536
    A3        1.86849  -0.00049   0.00093  -0.00149  -0.00056   1.86793
    A4        1.86996  -0.00020  -0.00049  -0.00104  -0.00153   1.86844
    A5        2.27080  -0.00438  -0.00876  -0.01210  -0.02063   2.25017
    A6        2.14874   0.00465   0.01218   0.01490   0.02729   2.17602
    A7        1.84297  -0.00029   0.00043   0.00040   0.00088   1.84385
    A8        1.82998   0.00018   0.00055   0.00017   0.00071   1.83069
    A9        1.99223  -0.00025  -0.00067  -0.00047  -0.00117   1.99106
   A10        2.12782  -0.00001   0.00047  -0.00042   0.00008   2.12790
   A11        2.06293  -0.00012  -0.00092   0.00079  -0.00014   2.06279
   A12        2.09241   0.00013   0.00044  -0.00036   0.00007   2.09247
   A13        1.92932   0.00169  -0.01715  -0.00042  -0.01874   1.91059
   A14        1.98747  -0.00280   0.00751  -0.00316   0.00372   1.99119
   A15        1.80860   0.00138   0.01291   0.00944   0.02310   1.83170
   A16        1.82413   0.00001  -0.00399  -0.00009  -0.00108   1.82305
   A17        1.97334  -0.00067   0.00137  -0.00351  -0.00315   1.97019
   A18        1.94571   0.00032  -0.00137  -0.00265  -0.00482   1.94089
   A19        1.89619   0.00113   0.00332   0.00116   0.00402   1.90021
   A20        1.86052   0.00020   0.00076   0.00572   0.00762   1.86814
   A21        1.84226  -0.00058   0.00068  -0.00013   0.00025   1.84250
   A22        2.01358  -0.00092  -0.00336  -0.00105  -0.00477   2.00881
   A23        1.89924  -0.00014   0.00123  -0.00085   0.00061   1.89985
   A24        1.94344   0.00037  -0.00218  -0.00449  -0.00691   1.93653
   A25        1.86333  -0.00042   0.00649   0.00077   0.00587   1.86920
   A26        1.93966   0.00088   0.00480   0.00206   0.00552   1.94518
   A27        1.90400   0.00051   0.00203   0.00219   0.00505   1.90905
   A28        1.84610  -0.00081  -0.00108   0.00167   0.00511   1.85121
   A29        1.94762   0.00047  -0.00800  -0.00091  -0.01028   1.93734
   A30        1.96053  -0.00064  -0.00413  -0.00550  -0.01071   1.94982
   A31        1.85497   0.00180   0.00758   0.00732   0.01747   1.87244
   A32        1.91889   0.00014  -0.00135  -0.00193  -0.00435   1.91454
   A33        1.83318  -0.00079   0.00004  -0.00031  -0.00093   1.83225
   A34        1.98663  -0.00240  -0.00509  -0.00445  -0.01047   1.97615
   A35        1.95257   0.00013  -0.00165  -0.00353  -0.00564   1.94693
   A36        1.91047   0.00124   0.00098   0.00327   0.00486   1.91533
   A37        1.86337   0.00014  -0.00085   0.00170   0.00086   1.86423
   A38        1.94388   0.00056  -0.00069   0.00132   0.00063   1.94451
   A39        1.88753   0.00036   0.00264   0.00169   0.00434   1.89187
   A40        1.91448  -0.00049   0.00290  -0.00142   0.00147   1.91595
   A41        1.95064  -0.00089  -0.00539  -0.00336  -0.00876   1.94188
   A42        1.90403   0.00033   0.00125   0.00013   0.00136   1.90539
   A43        2.27806  -0.00070  -0.00098  -0.00091  -0.00184   2.27622
   A44        1.84661   0.00029   0.00000  -0.00021  -0.00026   1.84635
   A45        2.15849   0.00040   0.00097   0.00110   0.00211   2.16060
   A46        1.97731   0.00026  -0.00032   0.00033  -0.00003   1.97728
   A47        2.10489   0.00005   0.00057   0.00195   0.00258   2.10747
   A48        2.20052  -0.00030  -0.00020  -0.00199  -0.00212   2.19840
   A49        1.92765  -0.00045  -0.00067  -0.00056  -0.00124   1.92641
   A50        2.26568   0.00059   0.00119   0.00199   0.00318   2.26885
   A51        2.08983  -0.00014  -0.00053  -0.00138  -0.00192   2.08791
   A52        2.07360  -0.00021  -0.00057  -0.00020  -0.00084   2.07276
   A53        2.23148   0.00023   0.00088  -0.00020   0.00060   2.23209
   A54        1.97735   0.00005  -0.00013   0.00110   0.00094   1.97829
   A55        2.22064  -0.00006  -0.00013   0.00009  -0.00005   2.22059
   A56        2.03553  -0.00030  -0.00064  -0.00055  -0.00119   2.03434
   A57        2.02702   0.00036   0.00077   0.00046   0.00123   2.02826
    D1       -1.75995  -0.00080  -0.01737  -0.03331  -0.05064  -1.81059
    D2        0.42032  -0.00112  -0.01898  -0.03034  -0.04925   0.37107
    D3        2.48872  -0.00088  -0.02078  -0.03282  -0.05341   2.43531
    D4       -0.46109   0.00065   0.07559   0.03735   0.11286  -0.34823
    D5        1.69646  -0.00106   0.07335   0.03540   0.10851   1.80497
    D6       -2.53292   0.00003   0.07385   0.03811   0.11155  -2.42136
    D7       -1.04280  -0.00158  -0.25304  -0.05112  -0.30543  -1.34823
    D8        1.00435  -0.00222  -0.26515  -0.05356  -0.31726   0.68710
    D9        3.12121  -0.00246  -0.25291  -0.05228  -0.30539   2.81582
   D10       -2.99231  -0.00019   0.00677  -0.02002  -0.01515  -3.00746
   D11       -0.98719  -0.00094   0.01191  -0.01655  -0.00281  -0.99000
   D12        1.18384  -0.00080   0.01142  -0.02059  -0.00909   1.17475
   D13       -2.52006  -0.00038  -0.06766  -0.02761  -0.09527  -2.61533
   D14       -0.43050  -0.00057  -0.06506  -0.02752  -0.09259  -0.52308
   D15        1.66152   0.00040  -0.06223  -0.02549  -0.08773   1.57380
   D16        2.91320   0.00033   0.02795   0.03889   0.06735   2.98054
   D17        0.82610  -0.00015   0.02676   0.03136   0.05772   0.88381
   D18       -1.37240   0.00017   0.03120   0.03891   0.07009  -1.30232
   D19       -0.47806   0.00029   0.05924   0.05829   0.11798  -0.36008
   D20       -2.56517  -0.00019   0.05805   0.05076   0.10835  -2.45682
   D21        1.51952   0.00013   0.06249   0.05831   0.12072   1.64024
   D22       -0.21258   0.00098   0.03422   0.01974   0.05404  -0.15855
   D23        2.93607   0.00133   0.03025   0.02220   0.05254   2.98861
   D24       -3.13762   0.00033   0.00628   0.00089   0.00716  -3.13047
   D25        0.01104   0.00068   0.00232   0.00335   0.00566   0.01669
   D26       -2.96536   0.00039  -0.02450  -0.01089  -0.03530  -3.00066
   D27        0.20706  -0.00022  -0.03762  -0.02003  -0.05760   0.14946
   D28       -0.02125  -0.00037  -0.00052   0.00227   0.00175  -0.01950
   D29       -3.13202  -0.00097  -0.01364  -0.00687  -0.02055   3.13062
   D30        0.02169  -0.00012  -0.00157  -0.00696  -0.00853   0.01315
   D31        3.13045   0.00053   0.01239   0.00286   0.01525  -3.13749
   D32       -0.01386   0.00057   0.00305   0.00901   0.01204  -0.00182
   D33        3.13621   0.00017  -0.00211   0.00200  -0.00011   3.13610
   D34       -3.13258   0.00000  -0.00541  -0.00071  -0.00612  -3.13869
   D35        0.00085  -0.00041  -0.00082  -0.00356  -0.00440  -0.00355
   D36        0.00136   0.00037   0.00195   0.00190   0.00386   0.00522
   D37       -3.13998   0.00036   0.00188   0.00150   0.00338  -3.13660
   D38        3.10871   0.00096   0.00691   0.01244   0.01935   3.12806
   D39        0.00545  -0.00072  -0.00361  -0.00548  -0.00909  -0.00364
   D40       -0.04067   0.00101   0.00596   0.01390   0.01986  -0.02081
   D41        3.13926  -0.00067  -0.00456  -0.00402  -0.00858   3.13068
   D42       -0.00487   0.00022   0.00039   0.00286   0.00325  -0.00162
   D43        3.13647   0.00023   0.00047   0.00326   0.00373   3.14020
   D44       -3.13855   0.00017   0.00136   0.00137   0.00274  -3.13582
   D45        0.00279   0.00018   0.00144   0.00177   0.00321   0.00600
   D46        1.94182  -0.00200  -0.04700   0.00618  -0.04073   1.90109
   D47       -2.23475  -0.00100  -0.04435   0.01117  -0.03307  -2.26781
   D48       -0.05907  -0.00161  -0.04713   0.00537  -0.04180  -0.10086
   D49       -0.20354   0.00043  -0.04480   0.01026  -0.03438  -0.23792
   D50        1.90308   0.00143  -0.04215   0.01525  -0.02672   1.87636
   D51       -2.20443   0.00082  -0.04493   0.00944  -0.03545  -2.23987
   D52       -2.32278   0.00041  -0.04129   0.01554  -0.02603  -2.34881
   D53       -0.21616   0.00141  -0.03864   0.02053  -0.01837  -0.23453
   D54        1.95952   0.00080  -0.04142   0.01473  -0.02710   1.93242
   D55       -0.10172  -0.00008   0.11413   0.01682   0.13091   0.02919
   D56       -2.16903  -0.00048   0.10587   0.01325   0.11906  -2.04997
   D57        1.97721   0.00055   0.11596   0.01944   0.13483   2.11204
   D58        2.00538   0.00042   0.09452   0.01447   0.10926   2.11464
   D59       -0.06193   0.00002   0.08625   0.01090   0.09741   0.03548
   D60       -2.19887   0.00105   0.09634   0.01709   0.11318  -2.08569
   D61       -2.14041  -0.00020   0.09296   0.00869   0.10212  -2.03829
   D62        2.07547  -0.00060   0.08469   0.00511   0.09027   2.16574
   D63       -0.06148   0.00043   0.09478   0.01131   0.10604   0.04456
   D64       -1.70886   0.00020  -0.11006  -0.03124  -0.14170  -1.85055
   D65        2.45968   0.00024  -0.11043  -0.03119  -0.14188   2.31780
   D66        0.28268   0.00036  -0.10649  -0.02920  -0.13567   0.14701
   D67        0.30695  -0.00031  -0.10049  -0.02837  -0.12902   0.17793
   D68       -1.80769  -0.00027  -0.10086  -0.02831  -0.12920  -1.93689
   D69        2.29849  -0.00015  -0.09692  -0.02632  -0.12300   2.17550
   D70        2.43563  -0.00064  -0.11321  -0.03163  -0.14455   2.29108
   D71        0.32099  -0.00061  -0.11357  -0.03158  -0.14474   0.17626
   D72       -1.85601  -0.00048  -0.10964  -0.02959  -0.13853  -1.99454
   D73        2.58043  -0.00009  -0.21266  -0.03424  -0.24788   2.33255
   D74        0.47200  -0.00057  -0.21296  -0.03604  -0.24999   0.22201
   D75       -1.64209  -0.00006  -0.21293  -0.03302  -0.24695  -1.88905
   D76       -1.62415   0.00073  -0.20731  -0.02920  -0.23558  -1.85973
   D77        2.55060   0.00024  -0.20762  -0.03100  -0.23768   2.31292
   D78        0.43651   0.00075  -0.20759  -0.02798  -0.23465   0.20187
   D79        0.57522   0.00008  -0.21250  -0.03463  -0.24707   0.32816
   D80       -1.53321  -0.00040  -0.21280  -0.03643  -0.24917  -1.78238
   D81        2.63588   0.00011  -0.21277  -0.03342  -0.24614   2.38975
   D82        0.00140  -0.00080  -0.00342  -0.00780  -0.01120  -0.00981
   D83        3.13549  -0.00044   0.00113  -0.00159  -0.00046   3.13503
   D84       -3.13374  -0.00048  -0.00705  -0.00554  -0.01256   3.13689
   D85        0.00035  -0.00012  -0.00250   0.00067  -0.00182  -0.00147
   D86        0.03003  -0.00076  -0.00164  -0.00855  -0.01020   0.01983
   D87        3.12908   0.00109   0.01004   0.01133   0.02136  -3.13275
   D88       -3.10242  -0.00119  -0.00721  -0.01612  -0.02332  -3.12573
   D89       -0.00337   0.00066   0.00447   0.00377   0.00824   0.00487
         Item               Value     Threshold  Converged?
 Maximum Force            0.004652     0.000450     NO 
 RMS     Force            0.000950     0.000300     NO 
 Maximum Displacement     0.755478     0.001800     NO 
 RMS     Displacement     0.161607     0.001200     NO 
 Predicted change in Energy=-1.894632D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.229400    0.294785    1.216256
      2          8           0        1.772376   -2.872481    0.452517
      3          8           0        3.926377   -1.934456   -0.503195
      4          8           0        4.237315    2.102642   -0.971217
      5          8           0       -4.371558    1.699924   -0.345442
      6          7           0       -0.037951    0.194670    0.626531
      7          7           0       -1.443821    2.027355    0.667192
      8          7           0       -1.684036   -1.494134   -0.299588
      9          7           0       -3.857412   -0.501584   -0.718395
     10          6           0        1.594759   -1.607275   -0.126455
     11          6           0        1.129796   -0.591361    0.971414
     12          6           0        2.889993   -0.988767   -0.700767
     13          6           0        3.141768    0.301046    0.106960
     14          6           0        2.944892    1.575658   -0.715180
     15          6           0       -1.275768   -0.237550    0.142695
     16          6           0       -0.208022    1.568165    0.940011
     17          6           0       -2.134819    0.922742    0.169154
     18          6           0       -3.513205    0.808724   -0.287447
     19          6           0       -2.944524   -1.543085   -0.696779
     20          1           0        0.825973   -1.762407   -0.932411
     21          1           0        0.938970   -1.117579    1.954985
     22          1           0        2.782709   -0.777372   -1.798350
     23          1           0        4.168038    0.303689    0.573724
     24          1           0        2.311769    2.303668   -0.141432
     25          1           0        2.451229    1.353308   -1.699637
     26          1           0        2.610784   -2.875661    0.936153
     27          1           0        4.753946   -1.502223   -0.748540
     28          1           0        0.621086    2.156047    1.354355
     29          1           0        4.144554    3.059574   -1.036062
     30          1           0       -3.315622   -2.529356   -1.054038
     31          1           0       -4.786396   -0.662909   -1.036713
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.289945   0.000000
     3  O    3.287211   2.536335   0.000000
     4  O    3.476364   5.731910   4.076014   0.000000
     5  O    6.927191   7.700101   9.060316   8.640977   0.000000
     6  N    2.344926   3.565807   4.639542   4.946823   4.689422
     7  N    4.098271   5.865015   6.775306   5.913151   3.115170
     8  N    4.562126   3.796351   5.631347   6.960624   4.174552
     9  N    6.436331   6.219863   7.917499   8.507086   2.291305
    10  C    2.413187   1.402677   2.384412   4.632516   6.825135
    11  C    1.433294   2.426040   3.435003   4.548422   6.103195
    12  C    2.399763   2.475381   1.416847   3.383080   7.751480
    13  C    1.436312   3.473603   2.446502   2.368213   7.655821
    14  C    2.425491   4.745972   3.650911   1.419022   7.326841
    15  C    3.704337   4.041043   5.509897   6.091911   3.684563
    16  C    2.763845   4.886611   5.607536   4.868212   4.359447
    17  C    4.531795   5.454373   6.734518   6.580023   2.423184
    18  C    5.958420   6.483532   7.932147   7.887479   1.238697
    19  C    5.814375   5.033619   6.884760   8.058874   3.560473
    20  H    3.289136   2.011459   3.134697   5.155324   6.272687
    21  H    2.050781   2.455942   3.954053   5.459997   6.436769
    22  H    3.247079   3.236767   2.079482   3.330841   7.709182
    23  H    2.042362   3.980194   2.495486   2.372314   8.701669
    24  H    2.426049   5.237961   4.549673   2.106344   6.713642
    25  H    3.110001   4.790605   3.796962   2.069348   6.964511
    26  H    3.205564   0.967906   2.165265   5.573793   8.445802
    27  H    3.669195   3.494268   0.965345   3.648498   9.679414
    28  H    2.463746   5.236876   5.577424   4.299797   5.293756
    29  H    4.047815   6.559906   5.027115   0.963602   8.651576
    30  H    6.623993   5.317440   7.287241   8.860538   4.416324
    31  H    7.430642   7.079372   8.821218   9.438216   2.496583
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.310164   0.000000
     8  N    2.533644   3.659679   0.000000
     9  N    4.108756   3.760426   2.425720   0.000000
    10  C    2.545532   4.803476   3.285312   5.594561   0.000000
    11  C    1.449283   3.684254   3.216845   5.266474   1.566394
    12  C    3.425653   5.454378   4.619316   6.764993   1.545968
    13  C    3.223644   4.931696   5.164914   7.093232   2.467672
    14  C    3.550305   4.623395   5.569858   7.112404   3.507209
    15  C    1.397534   2.330908   1.393306   2.734241   3.191945
    16  C    1.419043   1.346285   3.618411   4.511343   3.804049
    17  C    2.266306   1.394880   2.502841   2.404948   4.516429
    18  C    3.645519   2.584328   2.940946   1.421655   5.652811
    19  C    3.635809   4.106162   1.322493   1.385119   4.575422
    20  H    2.647039   4.698190   2.602419   4.854850   1.124572
    21  H    2.107407   4.150508   3.479231   5.525548   2.236572
    22  H    3.844611   5.639942   4.765695   6.733021   2.212509
    23  H    4.207733   5.871347   6.183980   8.168591   3.280822
    24  H    3.249434   3.851581   5.514959   6.801552   3.976154
    25  H    3.598543   4.607345   5.212339   6.648489   3.460273
    26  H    4.066767   6.368024   4.677730   7.085995   1.941713
    27  H    5.266169   7.271487   6.453622   8.669352   3.221566
    28  H    2.193412   2.180044   4.623087   5.605019   4.159739
    29  H    5.335282   5.932662   7.433109   8.764372   5.395212
    30  H    4.581240   5.218227   2.074356   2.125570   5.081584
    31  H    5.103877   4.616668   3.295289   0.995170   6.514564
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.460166   0.000000
    13  C    2.364679   1.542540   0.000000
    14  C    3.291678   2.565053   1.529480   0.000000
    15  C    2.568792   4.316169   4.450391   4.673076   0.000000
    16  C    2.540531   4.339096   3.677045   3.560981   2.244193
    17  C    3.686983   5.446041   5.313450   5.197289   1.443935
    18  C    5.010232   6.663539   6.685952   6.517527   2.507157
    19  C    4.504301   5.860791   6.410130   6.664242   2.279010
    20  H    2.255706   2.216383   3.271244   3.959758   2.810402
    21  H    1.131694   3.297893   3.206247   4.290342   2.993979
    22  H    3.230839   1.122892   2.218583   2.595440   4.531037
    23  H    3.192207   2.219948   1.127434   2.185238   5.487599
    24  H    3.319138   3.389296   2.181992   1.122511   4.405557
    25  H    3.558431   2.583712   2.201792   1.123521   4.451462
    26  H    2.722609   2.513531   3.325805   4.759493   4.763874
    27  H    4.113682   1.933970   2.565692   3.570313   6.225042
    28  H    2.820227   4.388772   3.369104   3.165423   3.285647
    29  H    5.142767   4.251518   3.149849   1.934983   6.452935
    30  H    5.255475   6.403739   7.145417   7.493998   3.293258
    31  H    6.248121   7.690643   8.068022   8.055271   3.727794
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.173324   0.000000
    18  C    3.606610   1.456514   0.000000
    19  C    4.455042   2.736012   2.453967   0.000000
    20  H    3.958260   4.146054   5.084797   3.784214   0.000000
    21  H    3.091761   4.098815   5.344250   4.721698   2.960680
    22  H    4.684511   5.562692   6.666113   5.882260   2.355623
    23  H    4.569789   6.346095   7.745849   7.457432   4.207920
    24  H    2.838984   4.666430   6.015522   6.537165   4.400705
    25  H    3.753068   4.970875   6.153480   6.205559   3.596911
    26  H    5.262441   6.126737   7.250872   5.941690   2.813613
    27  H    6.074506   7.360551   8.596445   7.698753   3.940872
    28  H    1.097591   3.243571   4.647919   5.532115   4.541537
    29  H    5.007403   6.741596   8.016733   8.458995   5.854504
    30  H    5.515713   3.848048   3.430667   1.112690   4.213765
    31  H    5.463207   3.316514   2.085214   2.069482   5.720006
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.195550   0.000000
    23  H    3.788769   2.952044   0.000000
    24  H    4.240811   3.529868   2.820833   0.000000
    25  H    4.663525   2.158568   3.036001   1.830474   0.000000
    26  H    2.631318   3.451070   3.558744   5.298684   4.985682
    27  H    4.691593   2.348038   2.313652   4.562632   3.789610
    28  H    3.343417   4.818413   4.076946   2.262207   3.649750
    29  H    6.055637   4.142204   3.191687   2.175053   2.493798
    30  H    5.398971   6.388513   8.165839   7.473854   6.982008
    31  H    6.475863   7.608190   9.149301   7.745067   7.542401
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.052486   0.000000
    28  H    5.426959   5.906407   0.000000
    29  H    6.439650   4.611292   4.352617   0.000000
    30  H    6.261237   8.140410   6.576551   9.321517   0.000000
    31  H    7.969112   9.581525   6.550159   9.675678   2.376362
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.911229   -0.509963    1.229854
      2          8           0       -1.706577    2.699221    0.534876
      3          8           0       -3.776293    1.612926   -0.449621
      4          8           0       -3.762651   -2.425218   -1.003785
      5          8           0        4.784911   -1.350420   -0.332612
      6          7           0        0.342421   -0.216741    0.652135
      7          7           0        1.890031   -1.931878    0.660294
      8          7           0        1.850813    1.617350   -0.231162
      9          7           0        4.097592    0.810500   -0.661389
     10          6           0       -1.426988    1.464843   -0.069809
     11          6           0       -0.885259    0.466097    1.008442
     12          6           0       -2.667192    0.757356   -0.662575
     13          6           0       -2.817282   -0.565351    0.116753
     14          6           0       -2.517108   -1.802384   -0.731158
     15          6           0        1.543033    0.323063    0.182832
     16          6           0        0.620804   -1.578658    0.937386
     17          6           0        2.491919   -0.765299    0.188579
     18          6           0        3.857987   -0.531976   -0.259583
     19          6           0        3.104401    1.775156   -0.621803
     20          1           0       -0.670941    1.697952   -0.869005
     21          1           0       -0.739633    0.984783    2.003676
     22          1           0       -2.540503    0.578630   -1.763889
     23          1           0       -3.841280   -0.659803    0.578935
     24          1           0       -1.829376   -2.489625   -0.170128
     25          1           0       -2.040204   -1.520432   -1.708585
     26          1           0       -2.543824    2.625199    1.014857
     27          1           0       -4.566062    1.121376   -0.707564
     28          1           0       -0.159794   -2.239505    1.335699
     29          1           0       -3.593605   -3.370099   -1.088343
     30          1           0        3.396493    2.795277   -0.956638
     31          1           0        5.011557    1.052169   -0.972240
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7060982      0.2310427      0.1908258
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       864.2989933092 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.209346166768     A.U. after   14 cycles
             Convg  =    0.5539D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000899837   -0.000380173    0.000266593
      2        8          -0.000220180   -0.000258598   -0.000381406
      3        8          -0.000760513    0.000736211    0.000576703
      4        8          -0.000392509   -0.000709287    0.000361284
      5        8          -0.000207938   -0.000140919    0.000407163
      6        7          -0.000307470    0.002175127    0.001150975
      7        7           0.000064002   -0.000868292   -0.000380313
      8        7           0.000420540   -0.000146163    0.000487525
      9        7           0.000249598   -0.000339825    0.000281705
     10        6          -0.001361231   -0.000223069    0.000019896
     11        6           0.000436508    0.000718046   -0.001828856
     12        6           0.002524500   -0.000343931    0.000046193
     13        6          -0.001571901   -0.002239910    0.000505425
     14        6           0.000450830    0.001036418   -0.001140944
     15        6           0.000614271   -0.000550996    0.000171980
     16        6          -0.000704787   -0.000433701   -0.000765649
     17        6          -0.000122276    0.000832867    0.000058225
     18        6           0.000679430    0.000531379   -0.000813424
     19        6          -0.000358366    0.000067987    0.000046667
     20        1           0.000963705   -0.000029335    0.000609655
     21        1           0.000006322   -0.000303377    0.000035238
     22        1          -0.000151243    0.000188432    0.000409332
     23        1          -0.000782516   -0.000072565    0.000116684
     24        1           0.000187439   -0.000106444    0.000003031
     25        1          -0.000320708    0.000758247    0.000148083
     26        1           0.000080678    0.000120958    0.000063370
     27        1           0.000290394   -0.000092479   -0.000756019
     28        1          -0.000560771   -0.000244529    0.000569934
     29        1           0.000017914    0.000214090   -0.000273135
     30        1           0.000166649    0.000005872    0.000047011
     31        1          -0.000230210    0.000097963   -0.000042927
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002524500 RMS     0.000680830

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002700455 RMS     0.000432932
 Search for a local minimum.
 Step number  20 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   19   20
 DE= -1.43D-03 DEPred=-1.89D-03 R= 7.54D-01
 SS=  1.41D+00  RLast= 1.12D+00 DXNew= 1.8837D+00 3.3603D+00
 Trust test= 7.54D-01 RLast= 1.12D+00 DXMaxT set to 1.88D+00
     Eigenvalues ---    0.00101   0.00175   0.00250   0.00810   0.01159
     Eigenvalues ---    0.01334   0.01354   0.01500   0.01651   0.01684
     Eigenvalues ---    0.02005   0.02025   0.02117   0.02219   0.02354
     Eigenvalues ---    0.02399   0.02487   0.03125   0.03243   0.04022
     Eigenvalues ---    0.04409   0.04952   0.05227   0.05561   0.05873
     Eigenvalues ---    0.06107   0.06248   0.06478   0.07261   0.07463
     Eigenvalues ---    0.07770   0.08699   0.10977   0.11571   0.13497
     Eigenvalues ---    0.13942   0.15069   0.15965   0.16016   0.16040
     Eigenvalues ---    0.16178   0.16921   0.18188   0.18758   0.21183
     Eigenvalues ---    0.22326   0.22389   0.23648   0.24275   0.24447
     Eigenvalues ---    0.24708   0.25353   0.25493   0.27193   0.28261
     Eigenvalues ---    0.31657   0.31746   0.33550   0.33854   0.34216
     Eigenvalues ---    0.34291   0.34352   0.34681   0.35138   0.36141
     Eigenvalues ---    0.36591   0.37739   0.39353   0.41056   0.41340
     Eigenvalues ---    0.42848   0.43983   0.44374   0.45946   0.47146
     Eigenvalues ---    0.47710   0.50095   0.52441   0.52861   0.52898
     Eigenvalues ---    0.53898   0.55369   0.57641   0.61162   0.64094
     Eigenvalues ---    0.85342   0.984901000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-8.65997938D-05.
 DIIS coeffs:      0.68901      0.09726     -0.56942     -0.48976      1.27292
 Iteration  1 RMS(Cart)=  0.11316417 RMS(Int)=  0.01644976
 Iteration  2 RMS(Cart)=  0.01663138 RMS(Int)=  0.00111684
 Iteration  3 RMS(Cart)=  0.00083692 RMS(Int)=  0.00074736
 Iteration  4 RMS(Cart)=  0.00000184 RMS(Int)=  0.00074736
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00074736
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70853  -0.00038  -0.00186   0.00130  -0.00204   2.70649
    R2        2.71424  -0.00052  -0.00155   0.00013  -0.00224   2.71199
    R3        2.65068  -0.00002   0.00597  -0.00014   0.00582   2.65650
    R4        1.82908   0.00010  -0.00048  -0.00048  -0.00096   1.82812
    R5        2.67745  -0.00080  -0.00368   0.00057  -0.00311   2.67434
    R6        1.82424   0.00040   0.00065   0.00000   0.00065   1.82489
    R7        2.68156  -0.00054  -0.00188  -0.00053  -0.00240   2.67916
    R8        1.82094   0.00023   0.00090  -0.00009   0.00081   1.82175
    R9        2.34080   0.00002  -0.00018   0.00034   0.00016   2.34096
   R10        2.73875   0.00048   0.00025  -0.00073  -0.00048   2.73827
   R11        2.64096  -0.00081  -0.00091   0.00011  -0.00079   2.64017
   R12        2.68160  -0.00062  -0.00114  -0.00226  -0.00342   2.67819
   R13        2.54411  -0.00028  -0.00001   0.00047   0.00046   2.54457
   R14        2.63594  -0.00091  -0.00098  -0.00039  -0.00136   2.63458
   R15        2.63297  -0.00024  -0.00025   0.00014  -0.00012   2.63285
   R16        2.49915   0.00011   0.00095  -0.00060   0.00035   2.49950
   R17        2.68654   0.00020   0.00086  -0.00019   0.00068   2.68721
   R18        2.61749   0.00000  -0.00065   0.00090   0.00025   2.61774
   R19        1.88060   0.00021   0.00053  -0.00013   0.00040   1.88100
   R20        2.96006   0.00014  -0.00129   0.00166   0.00019   2.96025
   R21        2.92146   0.00017  -0.00173   0.00182   0.00149   2.92295
   R22        2.12513  -0.00109  -0.00376   0.00101  -0.00275   2.12238
   R23        2.13859   0.00017   0.00039   0.00072   0.00111   2.13970
   R24        2.91498  -0.00103  -0.00039  -0.00393  -0.00339   2.91159
   R25        2.12196  -0.00035   0.00020   0.00022   0.00042   2.12238
   R26        2.89030   0.00149   0.00172  -0.00032   0.00140   2.89170
   R27        2.13054  -0.00066  -0.00185   0.00076  -0.00109   2.12945
   R28        2.12124  -0.00017  -0.00030  -0.00047  -0.00077   2.12047
   R29        2.12315  -0.00014   0.00027  -0.00009   0.00018   2.12333
   R30        2.72864   0.00002   0.00055  -0.00021   0.00035   2.72899
   R31        2.07415  -0.00034  -0.00091   0.00019  -0.00072   2.07343
   R32        2.75241  -0.00038  -0.00051  -0.00026  -0.00076   2.75165
   R33        2.10268  -0.00008  -0.00028  -0.00001  -0.00029   2.10239
    A1        1.93702  -0.00024   0.00271  -0.00078   0.00395   1.94097
    A2        1.89536  -0.00020   0.00435  -0.00163   0.00272   1.89808
    A3        1.86793   0.00010   0.00117  -0.00018   0.00099   1.86892
    A4        1.86844   0.00015  -0.00042  -0.00007  -0.00049   1.86794
    A5        2.25017  -0.00261  -0.00949  -0.00873  -0.01831   2.23186
    A6        2.17602   0.00270   0.01438   0.00724   0.02171   2.19773
    A7        1.84385  -0.00010   0.00048   0.00041   0.00083   1.84468
    A8        1.83069   0.00012   0.00085   0.00017   0.00098   1.83167
    A9        1.99106  -0.00023  -0.00071  -0.00093  -0.00166   1.98941
   A10        2.12790   0.00007   0.00093  -0.00027   0.00067   2.12857
   A11        2.06279  -0.00017  -0.00160   0.00037  -0.00124   2.06156
   A12        2.09247   0.00009   0.00064  -0.00008   0.00055   2.09303
   A13        1.91059   0.00023  -0.02130   0.00570  -0.01710   1.89349
   A14        1.99119  -0.00013   0.00925  -0.00212   0.00640   1.99758
   A15        1.83170  -0.00013   0.01464   0.00098   0.01659   1.84829
   A16        1.82305  -0.00002  -0.00759   0.00216  -0.00165   1.82140
   A17        1.97019   0.00008   0.00358  -0.00307  -0.00084   1.96935
   A18        1.94089  -0.00002   0.00050  -0.00372  -0.00423   1.93666
   A19        1.90021   0.00074   0.00447   0.00317   0.00711   1.90732
   A20        1.86814  -0.00014   0.00070   0.00045   0.00253   1.87067
   A21        1.84250  -0.00007  -0.00016   0.00360   0.00308   1.84558
   A22        2.00881  -0.00017  -0.00471  -0.00102  -0.00625   2.00256
   A23        1.89985  -0.00011   0.00176  -0.00212  -0.00015   1.89970
   A24        1.93653  -0.00022  -0.00156  -0.00342  -0.00524   1.93129
   A25        1.86920   0.00024   0.00811   0.00141   0.00795   1.87716
   A26        1.94518   0.00010   0.00659  -0.00053   0.00448   1.94966
   A27        1.90905  -0.00006   0.00267  -0.00010   0.00350   1.91255
   A28        1.85121  -0.00035  -0.00418  -0.00154  -0.00072   1.85049
   A29        1.93734  -0.00004  -0.00973   0.00238  -0.00887   1.92847
   A30        1.94982   0.00010  -0.00359  -0.00148  -0.00614   1.94368
   A31        1.87244   0.00061   0.00892  -0.00076   0.01040   1.88284
   A32        1.91454  -0.00027  -0.00193   0.00238  -0.00045   1.91408
   A33        1.83225  -0.00025  -0.00027   0.00013  -0.00071   1.83154
   A34        1.97615   0.00031  -0.00503  -0.00016  -0.00603   1.97012
   A35        1.94693  -0.00043  -0.00193  -0.00095  -0.00328   1.94365
   A36        1.91533  -0.00001   0.00071  -0.00053   0.00071   1.91604
   A37        1.86423  -0.00072  -0.00143  -0.00107  -0.00249   1.86174
   A38        1.94451   0.00031  -0.00124   0.00106  -0.00018   1.94433
   A39        1.89187  -0.00004   0.00300   0.00113   0.00416   1.89603
   A40        1.91595  -0.00003   0.00382  -0.00112   0.00268   1.91863
   A41        1.94188   0.00085  -0.00574   0.00105  -0.00470   1.93718
   A42        1.90539  -0.00036   0.00145  -0.00098   0.00043   1.90582
   A43        2.27622  -0.00046  -0.00133  -0.00076  -0.00206   2.27416
   A44        1.84635   0.00018   0.00017  -0.00019  -0.00002   1.84633
   A45        2.16060   0.00028   0.00114   0.00095   0.00210   2.16270
   A46        1.97728   0.00005  -0.00055  -0.00019  -0.00070   1.97657
   A47        2.10747   0.00013   0.00030   0.00113   0.00156   2.10903
   A48        2.19840  -0.00018  -0.00003  -0.00096  -0.00086   2.19755
   A49        1.92641  -0.00025  -0.00086  -0.00044  -0.00131   1.92510
   A50        2.26885   0.00025   0.00130   0.00085   0.00217   2.27102
   A51        2.08791   0.00000  -0.00050  -0.00041  -0.00091   2.08701
   A52        2.07276  -0.00004  -0.00084   0.00031  -0.00058   2.07218
   A53        2.23209   0.00015   0.00119  -0.00020   0.00094   2.23303
   A54        1.97829  -0.00011  -0.00041   0.00011  -0.00034   1.97795
   A55        2.22059  -0.00001  -0.00044   0.00051   0.00008   2.22067
   A56        2.03434  -0.00016  -0.00057  -0.00048  -0.00105   2.03328
   A57        2.02826   0.00017   0.00101  -0.00003   0.00098   2.02923
    D1       -1.81059   0.00008  -0.01873  -0.01097  -0.02971  -1.84030
    D2        0.37107   0.00025  -0.02133  -0.01000  -0.03137   0.33970
    D3        2.43531  -0.00011  -0.02288  -0.01192  -0.03464   2.40066
    D4       -0.34823  -0.00037   0.09841  -0.02232   0.07608  -0.27215
    D5        1.80497   0.00024   0.09677  -0.02155   0.07502   1.87999
    D6       -2.42136  -0.00004   0.09653  -0.02093   0.07524  -2.34613
    D7       -1.34823   0.00006  -0.31177   0.00780  -0.30568  -1.65391
    D8        0.68710   0.00011  -0.33033   0.01307  -0.31538   0.37172
    D9        2.81582  -0.00008  -0.31273   0.00786  -0.30504   2.51078
   D10       -3.00746  -0.00031   0.01155  -0.02698  -0.01750  -3.02496
   D11       -0.99000  -0.00054   0.01505  -0.02828  -0.01127  -1.00127
   D12        1.17475  -0.00038   0.01698  -0.03060  -0.01352   1.16123
   D13       -2.61533   0.00015  -0.08265  -0.00385  -0.08649  -2.70182
   D14       -0.52308  -0.00015  -0.07961  -0.00527  -0.08489  -0.60797
   D15        1.57380  -0.00043  -0.07667  -0.00510  -0.08177   1.49203
   D16        2.98054  -0.00004   0.03887  -0.00896   0.03049   3.01103
   D17        0.88381  -0.00029   0.03784  -0.01120   0.02616   0.90997
   D18       -1.30232   0.00022   0.04205  -0.00415   0.03787  -1.26445
   D19       -0.36008  -0.00011   0.08195  -0.01696   0.06552  -0.29456
   D20       -2.45682  -0.00037   0.08092  -0.01919   0.06120  -2.39562
   D21        1.64024   0.00015   0.08513  -0.01214   0.07291   1.71315
   D22       -0.15855   0.00053   0.04343   0.00327   0.04633  -0.11222
   D23        2.98861   0.00056   0.03682   0.00451   0.04087   3.02948
   D24       -3.13047   0.00027   0.00514   0.00922   0.01443  -3.11604
   D25        0.01669   0.00030  -0.00147   0.01046   0.00897   0.02566
   D26       -3.00066   0.00007  -0.03066  -0.00353  -0.03472  -3.03538
   D27        0.14946  -0.00021  -0.04887  -0.00251  -0.05180   0.09766
   D28       -0.01950  -0.00033   0.00251  -0.01111  -0.00855  -0.02805
   D29        3.13062  -0.00060  -0.01570  -0.01008  -0.02563   3.10499
   D30        0.01315   0.00020  -0.00237   0.00651   0.00409   0.01724
   D31       -3.13749   0.00050   0.01703   0.00543   0.02221  -3.11528
   D32       -0.00182   0.00000   0.00133   0.00055   0.00191   0.00009
   D33        3.13610  -0.00012  -0.00439  -0.00208  -0.00649   3.12961
   D34       -3.13869  -0.00003  -0.00513  -0.00103  -0.00621   3.13828
   D35       -0.00355  -0.00006   0.00252  -0.00248   0.00011  -0.00344
   D36        0.00522   0.00008  -0.00060   0.00278   0.00216   0.00737
   D37       -3.13660   0.00007  -0.00147   0.00344   0.00195  -3.13464
   D38        3.12806   0.00025  -0.00066   0.01292   0.01228   3.14034
   D39       -0.00364  -0.00015   0.00444  -0.00917  -0.00472  -0.00836
   D40       -0.02081   0.00024  -0.00330   0.01436   0.01105  -0.00976
   D41        3.13068  -0.00016   0.00180  -0.00774  -0.00595   3.12473
   D42       -0.00162   0.00003  -0.00312   0.00346   0.00033  -0.00129
   D43        3.14020   0.00004  -0.00225   0.00279   0.00053   3.14073
   D44       -3.13582   0.00004  -0.00041   0.00200   0.00159  -3.13423
   D45        0.00600   0.00005   0.00046   0.00134   0.00179   0.00779
   D46        1.90109  -0.00025  -0.06742   0.03863  -0.02868   1.87241
   D47       -2.26781   0.00049  -0.06421   0.04235  -0.02177  -2.28958
   D48       -0.10086   0.00002  -0.06686   0.03586  -0.03106  -0.13192
   D49       -0.23792  -0.00021  -0.06344   0.03686  -0.02633  -0.26425
   D50        1.87636   0.00053  -0.06023   0.04057  -0.01942   1.85694
   D51       -2.23987   0.00007  -0.06289   0.03409  -0.02871  -2.26858
   D52       -2.34881  -0.00022  -0.06103   0.04169  -0.01966  -2.36847
   D53       -0.23453   0.00052  -0.05782   0.04541  -0.01276  -0.24729
   D54        1.93242   0.00006  -0.06048   0.03892  -0.02204   1.91038
   D55        0.02919  -0.00010   0.15250  -0.05631   0.09605   0.12524
   D56       -2.04997  -0.00016   0.14286  -0.05561   0.08719  -1.96277
   D57        2.11204  -0.00004   0.15499  -0.05422   0.10008   2.21212
   D58        2.11464   0.00009   0.12619  -0.04907   0.07751   2.19214
   D59        0.03548   0.00004   0.11655  -0.04837   0.06865   0.10413
   D60       -2.08569   0.00015   0.12867  -0.04698   0.08153  -2.00416
   D61       -2.03829   0.00017   0.12608  -0.05346   0.07319  -1.96511
   D62        2.16574   0.00011   0.11643  -0.05276   0.06433   2.23007
   D63        0.04456   0.00022   0.12856  -0.05137   0.07722   0.12178
   D64       -1.85055   0.00006  -0.14441   0.04421  -0.10059  -1.95114
   D65        2.31780  -0.00022  -0.14499   0.04185  -0.10340   2.21440
   D66        0.14701  -0.00011  -0.14055   0.04344  -0.09717   0.04984
   D67        0.17793   0.00019  -0.13371   0.04472  -0.08919   0.08874
   D68       -1.93689  -0.00009  -0.13428   0.04236  -0.09200  -2.02889
   D69        2.17550   0.00002  -0.12985   0.04395  -0.08577   2.08973
   D70        2.29108  -0.00002  -0.15010   0.04579  -0.10391   2.18717
   D71        0.17626  -0.00030  -0.15067   0.04343  -0.10673   0.06953
   D72       -1.99454  -0.00018  -0.14624   0.04502  -0.10050  -2.09503
   D73        2.33255  -0.00026  -0.26362   0.04679  -0.21770   2.11485
   D74        0.22201  -0.00018  -0.26342   0.04679  -0.21751   0.00450
   D75       -1.88905  -0.00027  -0.26395   0.04809  -0.21676  -2.10581
   D76       -1.85973   0.00054  -0.25701   0.04738  -0.20878  -2.06850
   D77        2.31292   0.00062  -0.25681   0.04738  -0.20859   2.10434
   D78        0.20187   0.00053  -0.25734   0.04868  -0.20784  -0.00597
   D79        0.32816   0.00019  -0.26264   0.04560  -0.21699   0.11117
   D80       -1.78238   0.00027  -0.26244   0.04559  -0.21680  -1.99918
   D81        2.38975   0.00018  -0.26297   0.04689  -0.21605   2.17370
   D82       -0.00981  -0.00019   0.00016  -0.00719  -0.00705  -0.01685
   D83        3.13503  -0.00009   0.00520  -0.00488   0.00033   3.13536
   D84        3.13689  -0.00016  -0.00591  -0.00604  -0.01205   3.12484
   D85       -0.00147  -0.00006  -0.00087  -0.00373  -0.00467  -0.00614
   D86        0.01983  -0.00015   0.00931  -0.01260  -0.00327   0.01656
   D87       -3.13275   0.00029   0.00361   0.01195   0.01562  -3.11713
   D88       -3.12573  -0.00028   0.00312  -0.01543  -0.01233  -3.13806
   D89        0.00487   0.00016  -0.00258   0.00912   0.00656   0.01143
         Item               Value     Threshold  Converged?
 Maximum Force            0.002700     0.000450     NO 
 RMS     Force            0.000433     0.000300     NO 
 Maximum Displacement     0.640977     0.001800     NO 
 RMS     Displacement     0.117835     0.001200     NO 
 Predicted change in Energy=-1.278771D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.214051    0.317029    1.204795
      2          8           0        1.756526   -2.837577    0.495128
      3          8           0        3.870944   -1.935011   -0.634906
      4          8           0        4.351380    2.168381   -0.647608
      5          8           0       -4.388033    1.670462   -0.459538
      6          7           0       -0.057702    0.223876    0.611544
      7          7           0       -1.454198    2.059563    0.520309
      8          7           0       -1.713205   -1.523565   -0.173810
      9          7           0       -3.883024   -0.555164   -0.663499
     10          6           0        1.561025   -1.590619   -0.123768
     11          6           0        1.107792   -0.560724    0.966095
     12          6           0        2.841049   -0.969073   -0.730136
     13          6           0        3.150548    0.279442    0.117989
     14          6           0        3.061984    1.580002   -0.683428
     15          6           0       -1.298184   -0.237081    0.163599
     16          6           0       -0.221538    1.614608    0.829669
     17          6           0       -2.150587    0.926946    0.100901
     18          6           0       -3.529698    0.784726   -0.344161
     19          6           0       -2.976087   -1.597126   -0.560064
     20          1           0        0.782165   -1.758723   -0.915291
     21          1           0        0.911418   -1.082536    1.951595
     22          1           0        2.675237   -0.700666   -1.808030
     23          1           0        4.162014    0.201966    0.608641
     24          1           0        2.290310    2.256838   -0.230071
     25          1           0        2.790419    1.375216   -1.754328
     26          1           0        2.692094   -2.927855    0.724093
     27          1           0        4.689183   -1.505847   -0.915718
     28          1           0        0.602832    2.223419    1.221630
     29          1           0        4.232720    3.116385   -0.776288
     30          1           0       -3.353644   -2.607414   -0.833021
     31          1           0       -4.815194   -0.736078   -0.962023
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.265654   0.000000
     3  O    3.346861   2.561712   0.000000
     4  O    3.380395   5.753149   4.131441   0.000000
     5  O    6.941851   7.680456   9.013373   8.755606   0.000000
     6  N    2.349784   3.560544   4.652816   4.980619   4.689520
     7  N    4.118373   5.855883   6.756351   5.922889   3.117513
     8  N    4.551008   3.770031   5.618240   7.115767   4.175902
     9  N    6.436269   6.193250   7.875837   8.673140   2.291298
    10  C    2.414672   1.405759   2.390731   4.710686   6.792546
    11  C    1.432214   2.413861   3.476619   4.535737   6.100387
    12  C    2.406479   2.483701   1.415199   3.483035   7.700649
    13  C    1.435125   3.435307   2.447370   2.365635   7.687566
    14  C    2.424764   4.754811   3.607227   1.417750   7.453930
    15  C    3.704986   4.025387   5.499133   6.193696   3.684317
    16  C    2.785054   4.883299   5.611879   4.837416   4.361750
    17  C    4.543197   5.439906   6.707536   6.661607   2.423443
    18  C    5.967299   6.462944   7.889930   8.007370   1.238782
    19  C    5.806569   5.004975   6.855771   8.238840   3.561015
    20  H    3.294512   2.025484   3.106485   5.313483   6.220769
    21  H    2.052644   2.432215   4.021877   5.399783   6.440245
    22  H    3.213333   3.273371   2.080755   3.519583   7.571688
    23  H    2.040391   3.877896   2.489538   2.341112   8.740754
    24  H    2.414025   5.173384   4.498210   2.104797   6.707963
    25  H    3.195053   4.886370   3.657628   2.071362   7.300262
    26  H    3.314946   0.967400   2.054825   5.532306   8.524887
    27  H    3.734398   3.516315   0.965688   3.699451   9.627715
    28  H    2.496123   5.241421   5.605338   4.189116   5.295359
    29  H    3.979461   6.572496   5.066307   0.964029   8.746909
    30  H    6.610922   5.284959   7.258516   9.066973   4.416976
    31  H    7.430640   7.051744   8.774591   9.620853   2.495274
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.308305   0.000000
     8  N    2.531999   3.658919   0.000000
     9  N    4.106790   3.759972   2.426048   0.000000
    10  C    2.540345   4.778099   3.275299   5.567867   0.000000
    11  C    1.449027   3.691669   3.191312   5.250129   1.566495
    12  C    3.409691   5.402351   4.621492   6.737129   1.546758
    13  C    3.246467   4.953219   5.195389   7.125898   2.466202
    14  C    3.639846   4.698390   5.717891   7.265843   3.552314
    15  C    1.397115   2.329411   1.393243   2.732520   3.176432
    16  C    1.417235   1.346529   3.616652   4.510426   3.789466
    17  C    2.266104   1.394159   2.504351   2.404641   4.490509
    18  C    3.644541   2.584611   2.942256   1.422013   5.621947
    19  C    3.633963   4.105451   1.322677   1.385251   4.558046
    20  H    2.639565   4.652051   2.613803   4.824514   1.123117
    21  H    2.107521   4.185392   3.405950   5.486667   2.233220
    22  H    3.765378   5.485642   4.754604   6.658972   2.206858
    23  H    4.219774   5.916106   6.173158   8.180111   3.242672
    24  H    3.217827   3.824047   5.506609   6.797446   3.917407
    25  H    3.877464   4.864060   5.584227   7.032148   3.600876
    26  H    4.184191   6.489037   4.710086   7.126517   1.945863
    27  H    5.278010   7.246755   6.445255   8.628450   3.227963
    28  H    2.192414   2.179467   4.620732   5.603315   4.156334
    29  H    5.357276   5.927823   7.566118   8.908327   5.451570
    30  H    4.578887   5.217286   2.073724   2.126197   5.068618
    31  H    5.102093   4.616189   3.296021   0.995383   6.487610
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.459295   0.000000
    13  C    2.366012   1.540745   0.000000
    14  C    3.335042   2.559059   1.530219   0.000000
    15  C    2.556847   4.297420   4.478849   4.798991   0.000000
    16  C    2.552998   4.299749   3.695960   3.615547   2.243116
    17  C    3.684936   5.403882   5.340560   5.311549   1.444120
    18  C    5.003331   6.619003   6.715249   6.648146   2.506305
    19  C    4.481223   5.853413   6.443362   6.824051   2.277887
    20  H    2.254074   2.212879   3.291052   4.049497   2.794145
    21  H    1.132281   3.305757   3.198562   4.319421   2.965479
    22  H    3.189395   1.123117   2.212709   2.572110   4.459855
    23  H    3.168239   2.215537   1.126857   2.185976   5.495869
    24  H    3.281435   3.310571   2.184319   1.122105   4.387699
    25  H    3.738957   2.558754   2.199087   1.123616   4.795270
    26  H    2.858651   2.444135   3.296102   4.736951   4.845279
    27  H    4.154617   1.933434   2.573559   3.496312   6.214761
    28  H    2.841079   4.360162   3.389384   3.176580   3.284410
    29  H    5.130517   4.316231   3.165293   1.933835   6.536056
    30  H    5.227827   6.408508   7.179336   7.662710   3.291907
    31  H    6.231385   7.663296   8.102515   8.215338   3.726310
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.173755   0.000000
    18  C    3.607008   1.456109   0.000000
    19  C    4.453553   2.736652   2.454856   0.000000
    20  H    3.928317   4.104449   5.038599   3.778459   0.000000
    21  H    3.133193   4.103530   5.336729   4.656815   2.948384
    22  H    4.550743   5.438908   6.546030   5.856494   2.345249
    23  H    4.610850   6.374349   7.772378   7.453528   4.194049
    24  H    2.800873   4.647550   6.004384   6.534284   4.343819
    25  H    3.975706   5.296825   6.502393   6.596489   3.815579
    26  H    5.397626   6.220885   7.323599   5.962228   2.775297
    27  H    6.074438   7.330379   8.551222   7.674059   3.915194
    28  H    1.097210   3.243176   4.647509   5.529888   4.522836
    29  H    4.967378   6.805124   8.116557   8.615732   5.974306
    30  H    5.513629   3.848540   3.431704   1.112536   4.222791
    31  H    5.462377   3.315960   2.084969   2.070094   5.690203
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.170331   0.000000
    23  H    3.744308   2.977507   0.000000
    24  H    4.220478   3.374160   2.903310   0.000000
    25  H    4.827531   2.079768   2.973451   1.830499   0.000000
    26  H    2.843021   3.372284   3.459736   5.287050   4.966755
    27  H    4.761532   2.345318   2.349085   4.514698   3.550928
    28  H    3.399619   4.692971   4.138816   2.226238   3.789632
    29  H    6.008605   4.249720   3.227517   2.193201   2.463426
    30  H    5.316963   6.397948   8.152063   7.475207   7.379679
    31  H    6.434539   7.538139   9.161723   7.744772   7.932884
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.949484   0.000000
    28  H    5.581055   5.930762   0.000000
    29  H    6.415412   4.646808   4.238532   0.000000
    30  H    6.251258   8.118335   6.573602   9.503580   0.000000
    31  H    8.000390   9.535611   6.548432   9.835686   2.377955
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.917127   -0.494008    1.201433
      2          8           0       -1.648455    2.698446    0.568544
      3          8           0       -3.692802    1.694356   -0.603980
      4          8           0       -3.919257   -2.429378   -0.715046
      5          8           0        4.770762   -1.400216   -0.423443
      6          7           0        0.349891   -0.247694    0.634473
      7          7           0        1.857658   -1.991523    0.516274
      8          7           0        1.901642    1.615972   -0.093425
      9          7           0        4.131411    0.794348   -0.582069
     10          6           0       -1.370816    1.480634   -0.076445
     11          6           0       -0.864941    0.455358    0.994446
     12          6           0       -2.604498    0.795977   -0.710269
     13          6           0       -2.844189   -0.488645    0.105936
     14          6           0       -2.668307   -1.762250   -0.723864
     15          6           0        1.563642    0.298905    0.210246
     16          6           0        0.597139   -1.630452    0.822639
     17          6           0        2.486712   -0.808796    0.130102
     18          6           0        3.858444   -0.571799   -0.297026
     19          6           0        3.161065    1.775948   -0.464552
     20          1           0       -0.596597    1.714684   -0.855673
     21          1           0       -0.710120    0.965099    1.993573
     22          1           0       -2.412613    0.563493   -1.792175
     23          1           0       -3.862949   -0.484907    0.587516
     24          1           0       -1.860556   -2.400816   -0.277891
     25          1           0       -2.400105   -1.516230   -1.786904
     26          1           0       -2.589861    2.725728    0.789611
     27          1           0       -4.480432    1.222424   -0.903101
     28          1           0       -0.191685   -2.297723    1.191931
     29          1           0       -3.741217   -3.365043   -0.863987
     30          1           0        3.478110    2.813612   -0.710466
     31          1           0        5.053347    1.039087   -0.866543
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7090266      0.2303365      0.1884793
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       863.4714273127 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.208455348522     A.U. after   14 cycles
             Convg  =    0.5658D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000357710   -0.000284409    0.000573015
      2        8          -0.000860906   -0.000051119   -0.002180149
      3        8           0.000768653    0.001233338   -0.001261563
      4        8           0.000161484    0.000095967   -0.000007206
      5        8           0.000166501   -0.000004464   -0.000419276
      6        7          -0.000358193    0.001178998    0.001031341
      7        7          -0.000231830   -0.000170063   -0.000034650
      8        7          -0.000271947    0.000083399    0.000165457
      9        7           0.000239221   -0.000013045   -0.000268760
     10        6           0.001529789   -0.000228337    0.000298662
     11        6           0.000393794   -0.000239577   -0.000792017
     12        6          -0.000460845   -0.000010226   -0.000205985
     13        6          -0.000911736   -0.000762421    0.000046130
     14        6          -0.000225661    0.000450668   -0.000448454
     15        6           0.000261705   -0.000195456   -0.000694502
     16        6           0.000243617   -0.000345733   -0.000470798
     17        6           0.000038949    0.000340665   -0.000149796
     18        6          -0.000317477   -0.000184160    0.001144642
     19        6          -0.000161713    0.000066027   -0.000074919
     20        1           0.000299807   -0.000545271    0.000674398
     21        1           0.000103725   -0.000059803    0.000036682
     22        1           0.000064883   -0.000842998   -0.000220442
     23        1           0.000173734    0.000104363    0.000406792
     24        1           0.000133513    0.000349528    0.000077680
     25        1          -0.000149892    0.001331765   -0.000243544
     26        1          -0.001064668   -0.001137484    0.003245067
     27        1           0.000124813   -0.000159950   -0.000201672
     28        1          -0.000166137   -0.000054696    0.000077756
     29        1           0.000134681    0.000038589   -0.000116079
     30        1           0.000004796   -0.000005073    0.000018751
     31        1          -0.000020370    0.000020977   -0.000006562
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003245067 RMS     0.000638182

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.004516756 RMS     0.000760979
 Search for a local minimum.
 Step number  21 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   18   20   21
 DE=  8.91D-04 DEPred=-1.28D-03 R=-6.97D-01
 Trust test=-6.97D-01 RLast= 9.60D-01 DXMaxT set to 9.42D-01
     Eigenvalues ---    0.00061   0.00153   0.00226   0.00772   0.01126
     Eigenvalues ---    0.01327   0.01341   0.01468   0.01652   0.01684
     Eigenvalues ---    0.02001   0.02035   0.02118   0.02233   0.02354
     Eigenvalues ---    0.02408   0.02498   0.03172   0.03369   0.04050
     Eigenvalues ---    0.04443   0.05021   0.05257   0.05574   0.05885
     Eigenvalues ---    0.06163   0.06176   0.06497   0.07228   0.07427
     Eigenvalues ---    0.07787   0.08709   0.11070   0.11520   0.13488
     Eigenvalues ---    0.14427   0.15035   0.15971   0.16021   0.16038
     Eigenvalues ---    0.16197   0.17055   0.18245   0.18785   0.21815
     Eigenvalues ---    0.22363   0.22693   0.24201   0.24333   0.24429
     Eigenvalues ---    0.24987   0.25401   0.25816   0.27436   0.28869
     Eigenvalues ---    0.31613   0.32039   0.33560   0.34044   0.34210
     Eigenvalues ---    0.34289   0.34654   0.34804   0.35287   0.36126
     Eigenvalues ---    0.37213   0.37795   0.39352   0.41035   0.41322
     Eigenvalues ---    0.42921   0.43986   0.44330   0.46073   0.47019
     Eigenvalues ---    0.47695   0.50184   0.52663   0.52858   0.52950
     Eigenvalues ---    0.53903   0.55441   0.58983   0.63047   0.64908
     Eigenvalues ---    0.85342   0.985531000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18   17
 RFO step:  Lambda=-2.34180333D-04.
 DIIS coeffs:      0.81058      0.50552      0.26137     -0.89671      0.31924
 EnCoef did   100 forward-backward iterations
 Matrix for removal  2 Erem=-0.208038186384556     Crem=-0.179D+00
 En-DIIS coeffs:      0.54193      0.10076      0.44408     -0.17873      0.09197
 Point #    5 is marked for removal
 Iteration  1 RMS(Cart)=  0.07656375 RMS(Int)=  0.00875554
 Iteration  2 RMS(Cart)=  0.00943138 RMS(Int)=  0.00063999
 Iteration  3 RMS(Cart)=  0.00021446 RMS(Int)=  0.00060138
 Iteration  4 RMS(Cart)=  0.00000015 RMS(Int)=  0.00060138
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70649  -0.00013   0.00289  -0.00344  -0.00142   2.70507
    R2        2.71199  -0.00006   0.00205  -0.00058   0.00170   2.71370
    R3        2.65650   0.00126  -0.00553  -0.00007  -0.00560   2.65090
    R4        1.82812  -0.00016   0.00097  -0.00113  -0.00016   1.82796
    R5        2.67434  -0.00018   0.00312  -0.00479  -0.00168   2.67266
    R6        1.82489   0.00009  -0.00045   0.00032  -0.00013   1.82475
    R7        2.67916   0.00032   0.00259  -0.00293  -0.00035   2.67881
    R8        1.82175   0.00004  -0.00070   0.00048  -0.00022   1.82153
    R9        2.34096  -0.00008  -0.00024   0.00042   0.00019   2.34115
   R10        2.73827   0.00077   0.00064   0.00004   0.00069   2.73895
   R11        2.64017   0.00037   0.00041   0.00191   0.00227   2.64243
   R12        2.67819  -0.00035   0.00358  -0.00713  -0.00362   2.67457
   R13        2.54457   0.00008  -0.00069   0.00229   0.00159   2.54617
   R14        2.63458  -0.00033   0.00130  -0.00246  -0.00109   2.63349
   R15        2.63285   0.00004   0.00003  -0.00006  -0.00002   2.63283
   R16        2.49950   0.00004  -0.00042   0.00011  -0.00029   2.49920
   R17        2.68721  -0.00009  -0.00057  -0.00083  -0.00141   2.68581
   R18        2.61774  -0.00019  -0.00021   0.00031   0.00012   2.61786
   R19        1.88100   0.00002  -0.00021  -0.00025  -0.00046   1.88054
   R20        2.96025   0.00019   0.00036   0.00055   0.00009   2.96034
   R21        2.92295   0.00162  -0.00066  -0.00057  -0.00084   2.92211
   R22        2.12238  -0.00060   0.00208  -0.00092   0.00115   2.12354
   R23        2.13970   0.00004  -0.00033  -0.00115  -0.00148   2.13823
   R24        2.91159   0.00110   0.00167  -0.00028   0.00242   2.91401
   R25        2.12238   0.00000  -0.00067   0.00067   0.00000   2.12238
   R26        2.89170   0.00231  -0.00078   0.00145   0.00067   2.89236
   R27        2.12945   0.00033   0.00145  -0.00262  -0.00117   2.12828
   R28        2.12047   0.00015   0.00064  -0.00052   0.00012   2.12059
   R29        2.12333   0.00003  -0.00045   0.00058   0.00013   2.12346
   R30        2.72899   0.00013  -0.00046   0.00059   0.00016   2.72915
   R31        2.07343  -0.00013   0.00073  -0.00139  -0.00067   2.07276
   R32        2.75165  -0.00006   0.00054   0.00013   0.00065   2.75230
   R33        2.10239   0.00000   0.00016   0.00000   0.00016   2.10255
    A1        1.94097   0.00007  -0.00625   0.00447   0.00160   1.94257
    A2        1.89808   0.00452  -0.00363   0.00356  -0.00007   1.89801
    A3        1.86892   0.00030  -0.00052  -0.00327  -0.00379   1.86513
    A4        1.86794   0.00024   0.00083  -0.00056   0.00027   1.86821
    A5        2.23186   0.00004   0.01690  -0.02437  -0.00684   2.22501
    A6        2.19773   0.00007  -0.02147   0.02915   0.00798   2.20571
    A7        1.84468  -0.00011  -0.00081   0.00085   0.00017   1.84485
    A8        1.83167   0.00004  -0.00082   0.00059  -0.00027   1.83140
    A9        1.98941   0.00014   0.00132  -0.00102   0.00029   1.98970
   A10        2.12857   0.00001  -0.00045   0.00019  -0.00028   2.12829
   A11        2.06156  -0.00003   0.00084   0.00034   0.00119   2.06275
   A12        2.09303   0.00002  -0.00038  -0.00054  -0.00091   2.09212
   A13        1.89349  -0.00185   0.01802  -0.00480   0.01265   1.90613
   A14        1.99758   0.00357  -0.00569   0.00202  -0.00411   1.99347
   A15        1.84829  -0.00103  -0.01818   0.01151  -0.00625   1.84204
   A16        1.82140  -0.00043   0.00124  -0.00319  -0.00003   1.82138
   A17        1.96935   0.00079   0.00145  -0.00169  -0.00100   1.96835
   A18        1.93666  -0.00095   0.00400  -0.00435  -0.00082   1.93584
   A19        1.90732  -0.00094  -0.00529   0.00407  -0.00161   1.90571
   A20        1.87067   0.00031  -0.00404   0.00720   0.00402   1.87470
   A21        1.84558   0.00026  -0.00176  -0.00104  -0.00305   1.84253
   A22        2.00256   0.00113   0.00549  -0.00184   0.00334   2.00590
   A23        1.89970  -0.00007  -0.00039  -0.00242  -0.00256   1.89714
   A24        1.93129  -0.00076   0.00508  -0.00562  -0.00061   1.93068
   A25        1.87716   0.00154  -0.00676   0.00477  -0.00300   1.87416
   A26        1.94966  -0.00079  -0.00453   0.00351  -0.00219   1.94746
   A27        1.91255  -0.00078  -0.00364   0.00526   0.00225   1.91480
   A28        1.85049  -0.00030  -0.00201   0.00015   0.00175   1.85224
   A29        1.92847  -0.00056   0.00930  -0.00674   0.00147   1.92994
   A30        1.94368   0.00092   0.00729  -0.00694  -0.00038   1.94330
   A31        1.88284  -0.00011  -0.01251   0.00934  -0.00066   1.88218
   A32        1.91408  -0.00104   0.00193  -0.00510  -0.00422   1.90987
   A33        1.83154   0.00032   0.00068   0.00142   0.00140   1.83294
   A34        1.97012   0.00212   0.00765  -0.00150   0.00524   1.97536
   A35        1.94365  -0.00082   0.00355  -0.00703  -0.00392   1.93973
   A36        1.91604  -0.00062  -0.00205   0.00313   0.00174   1.91778
   A37        1.86174  -0.00053   0.00109   0.00011   0.00120   1.86294
   A38        1.94433   0.00002   0.00007   0.00264   0.00271   1.94704
   A39        1.89603  -0.00051  -0.00398   0.00284  -0.00114   1.89489
   A40        1.91863   0.00002  -0.00252  -0.00269  -0.00521   1.91341
   A41        1.93718   0.00157   0.00639  -0.00155   0.00483   1.94201
   A42        1.90582  -0.00054  -0.00093  -0.00124  -0.00216   1.90366
   A43        2.27416   0.00029   0.00177  -0.00168   0.00017   2.27433
   A44        1.84633  -0.00007   0.00010  -0.00057  -0.00057   1.84576
   A45        2.16270  -0.00022  -0.00188   0.00225   0.00039   2.16309
   A46        1.97657   0.00014   0.00046   0.00031   0.00074   1.97731
   A47        2.10903  -0.00002  -0.00170   0.00371   0.00219   2.11122
   A48        2.19755  -0.00012   0.00104  -0.00412  -0.00290   2.19465
   A49        1.92510   0.00000   0.00114  -0.00101   0.00019   1.92529
   A50        2.27102  -0.00005  -0.00226   0.00346   0.00126   2.27228
   A51        2.08701   0.00004   0.00112  -0.00251  -0.00143   2.08558
   A52        2.07218  -0.00006   0.00064  -0.00050   0.00032   2.07249
   A53        2.23303   0.00000  -0.00085  -0.00092  -0.00161   2.23142
   A54        1.97795   0.00006  -0.00009   0.00132   0.00132   1.97927
   A55        2.22067  -0.00003   0.00000  -0.00025  -0.00025   2.22042
   A56        2.03328   0.00001   0.00099  -0.00051   0.00048   2.03376
   A57        2.02923   0.00003  -0.00099   0.00077  -0.00022   2.02901
    D1       -1.84030   0.00040   0.03369  -0.05886  -0.02520  -1.86549
    D2        0.33970   0.00141   0.03461  -0.05397  -0.01950   0.32020
    D3        2.40066   0.00081   0.03764  -0.05748  -0.01979   2.38087
    D4       -0.27215  -0.00110  -0.08652   0.09927   0.01270  -0.25945
    D5        1.87999   0.00079  -0.08393   0.10023   0.01610   1.89608
    D6       -2.34613  -0.00027  -0.08501   0.10217   0.01683  -2.32930
    D7       -1.65391   0.00118   0.29957  -0.05595   0.24286  -1.41105
    D8        0.37172   0.00153   0.30985  -0.06194   0.24885   0.62057
    D9        2.51078   0.00182   0.29885  -0.05787   0.24081   2.75159
   D10       -3.02496  -0.00024   0.01168  -0.05438  -0.04420  -3.06916
   D11       -1.00127  -0.00010   0.00296  -0.04943  -0.04506  -1.04633
   D12        1.16123  -0.00003   0.00655  -0.05210  -0.04546   1.11577
   D13       -2.70182   0.00046   0.08612  -0.04716   0.03896  -2.66286
   D14       -0.60797   0.00016   0.08377  -0.04886   0.03492  -0.57305
   D15        1.49203  -0.00083   0.08010  -0.04692   0.03318   1.52520
   D16        3.01103   0.00023  -0.04174   0.09069   0.04931   3.06034
   D17        0.90997  -0.00024  -0.03629   0.07962   0.04304   0.95301
   D18       -1.26445  -0.00001  -0.04686   0.09033   0.04344  -1.22101
   D19       -0.29456   0.00031  -0.08095   0.14236   0.06174  -0.23282
   D20       -2.39562  -0.00016  -0.07550   0.13129   0.05547  -2.34016
   D21        1.71315   0.00007  -0.08607   0.14199   0.05587   1.76902
   D22       -0.11222   0.00009  -0.04607   0.05053   0.00522  -0.10700
   D23        3.02948  -0.00008  -0.04221   0.04154   0.00026   3.02975
   D24       -3.11604   0.00002  -0.01013   0.00435  -0.00594  -3.12197
   D25        0.02566  -0.00015  -0.00626  -0.00464  -0.01089   0.01477
   D26       -3.03538   0.00006   0.03251  -0.03361  -0.00011  -3.03549
   D27        0.09766  -0.00009   0.05048  -0.04601   0.00521   0.10287
   D28       -0.02805   0.00013   0.00346   0.00597   0.00937  -0.01868
   D29        3.10499  -0.00002   0.02142  -0.00643   0.01469   3.11968
   D30        0.01724  -0.00005   0.00105  -0.00449  -0.00335   0.01389
   D31       -3.11528   0.00012  -0.01805   0.00861  -0.00901  -3.12429
   D32        0.00009  -0.00005  -0.00514   0.00133  -0.00388  -0.00379
   D33        3.12961  -0.00007   0.00346  -0.00446  -0.00095   3.12865
   D34        3.13828  -0.00007   0.00582  -0.01067  -0.00479   3.13349
   D35       -0.00344   0.00013   0.00134  -0.00024   0.00096  -0.00248
   D36        0.00737  -0.00009  -0.00251   0.00068  -0.00178   0.00559
   D37       -3.13464  -0.00008  -0.00225   0.00140  -0.00080  -3.13544
   D38        3.14034  -0.00016  -0.01281   0.01173  -0.00114   3.13920
   D39       -0.00836   0.00019   0.00552  -0.00134   0.00415  -0.00421
   D40       -0.00976  -0.00020  -0.01219   0.01143  -0.00077  -0.01053
   D41        3.12473   0.00014   0.00615  -0.00164   0.00452   3.12925
   D42       -0.00129  -0.00007  -0.00113   0.00015  -0.00094  -0.00223
   D43        3.14073  -0.00008  -0.00140  -0.00057  -0.00192   3.13881
   D44       -3.13423  -0.00003  -0.00178   0.00045  -0.00133  -3.13556
   D45        0.00779  -0.00004  -0.00204  -0.00027  -0.00231   0.00548
   D46        1.87241   0.00205   0.03494  -0.01485   0.02022   1.89263
   D47       -2.28958   0.00180   0.02874  -0.00558   0.02329  -2.26629
   D48       -0.13192   0.00195   0.03670  -0.01474   0.02191  -0.11001
   D49       -0.26425  -0.00095   0.03136  -0.01297   0.01849  -0.24576
   D50        1.85694  -0.00120   0.02517  -0.00370   0.02156   1.87850
   D51       -2.26858  -0.00105   0.03312  -0.01286   0.02018  -2.24840
   D52       -2.36847   0.00005   0.02488  -0.00472   0.02005  -2.34842
   D53       -0.24729  -0.00020   0.01869   0.00455   0.02312  -0.22416
   D54        1.91038  -0.00005   0.02664  -0.00461   0.02174   1.93212
   D55        0.12524   0.00061  -0.10904   0.08135  -0.02766   0.09758
   D56       -1.96277   0.00090  -0.09940   0.07474  -0.02449  -1.98727
   D57        2.21212   0.00028  -0.11231   0.08676  -0.02592   2.18620
   D58        2.19214  -0.00001  -0.08925   0.07448  -0.01443   2.17772
   D59        0.10413   0.00027  -0.07961   0.06787  -0.01126   0.09287
   D60       -2.00416  -0.00034  -0.09252   0.07988  -0.01269  -2.01685
   D61       -1.96511   0.00016  -0.08454   0.06816  -0.01608  -1.98119
   D62        2.23007   0.00045  -0.07490   0.06155  -0.01292   2.21715
   D63        0.12178  -0.00017  -0.08782   0.07357  -0.01435   0.10743
   D64       -1.95114  -0.00084   0.11380  -0.10982   0.00372  -1.94742
   D65        2.21440  -0.00080   0.11527  -0.10890   0.00616   2.22056
   D66        0.04984  -0.00095   0.10927  -0.10647   0.00293   0.05277
   D67        0.08874   0.00042   0.10229  -0.10218   0.00002   0.08876
   D68       -2.02889   0.00046   0.10375  -0.10126   0.00245  -2.02644
   D69        2.08973   0.00031   0.09775  -0.09883  -0.00077   2.08895
   D70        2.18717   0.00007   0.11655  -0.11413   0.00267   2.18984
   D71        0.06953   0.00011   0.11802  -0.11322   0.00511   0.07464
   D72       -2.09503  -0.00004   0.11201  -0.11079   0.00188  -2.09316
   D73        2.11485  -0.00029   0.22925  -0.01764   0.21064   2.32549
   D74        0.00450   0.00000   0.22994  -0.01936   0.20961   0.21411
   D75       -2.10581  -0.00036   0.22861  -0.01500   0.21264  -1.89317
   D76       -2.06850   0.00025   0.21974  -0.01032   0.21031  -1.85820
   D77        2.10434   0.00054   0.22043  -0.01205   0.20927   2.31361
   D78       -0.00597   0.00018   0.21910  -0.00769   0.21230   0.20633
   D79        0.11117   0.00026   0.22851  -0.01824   0.21035   0.32152
   D80       -1.99918   0.00055   0.22920  -0.01996   0.20932  -1.78986
   D81        2.17370   0.00019   0.22787  -0.01560   0.21235   2.38605
   D82       -0.01685   0.00013   0.00729   0.00225   0.00957  -0.00729
   D83        3.13536   0.00015  -0.00029   0.00729   0.00698  -3.14085
   D84        3.12484  -0.00002   0.01083  -0.00601   0.00501   3.12985
   D85       -0.00614   0.00000   0.00325  -0.00097   0.00242  -0.00372
   D86        0.01656   0.00026   0.00472  -0.00663  -0.00200   0.01456
   D87       -3.11713  -0.00013  -0.01562   0.00790  -0.00789  -3.12502
   D88       -3.13806   0.00024   0.01400  -0.01286   0.00116  -3.13689
   D89        0.01143  -0.00015  -0.00634   0.00166  -0.00472   0.00671
         Item               Value     Threshold  Converged?
 Maximum Force            0.004517     0.000450     NO 
 RMS     Force            0.000761     0.000300     NO 
 Maximum Displacement     0.357992     0.001800     NO 
 RMS     Displacement     0.080073     0.001200     NO 
 Predicted change in Energy=-8.260219D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.186268    0.312284    1.208469
      2          8           0        1.741308   -2.838681    0.388134
      3          8           0        3.890099   -1.909950   -0.619183
      4          8           0        4.433493    2.057393   -0.776383
      5          8           0       -4.423617    1.639751   -0.446623
      6          7           0       -0.074326    0.218261    0.580313
      7          7           0       -1.473615    2.050501    0.473093
      8          7           0       -1.737078   -1.543265   -0.160810
      9          7           0       -3.916381   -0.586773   -0.630211
     10          6           0        1.568801   -1.567899   -0.180365
     11          6           0        1.092848   -0.567809    0.927494
     12          6           0        2.868715   -0.938243   -0.732492
     13          6           0        3.156716    0.292949    0.150157
     14          6           0        3.096110    1.614055   -0.620337
     15          6           0       -1.319889   -0.251319    0.152120
     16          6           0       -0.234932    1.611536    0.770391
     17          6           0       -2.175554    0.910275    0.086779
     18          6           0       -3.562065    0.756914   -0.331934
     19          6           0       -3.005175   -1.625135   -0.527267
     20          1           0        0.810335   -1.704371   -0.998208
     21          1           0        0.886673   -1.114901    1.896243
     22          1           0        2.740041   -0.647806   -1.809749
     23          1           0        4.151984    0.197203    0.668512
     24          1           0        2.479752    2.356580   -0.047604
     25          1           0        2.645264    1.471139   -1.639642
     26          1           0        2.600200   -2.866616    0.832226
     27          1           0        4.710831   -1.488144   -0.903609
     28          1           0        0.595606    2.231563    1.129370
     29          1           0        4.406406    3.018557   -0.843894
     30          1           0       -3.384549   -2.639826   -0.781056
     31          1           0       -4.851669   -0.774421   -0.913635
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.286262   0.000000
     3  O    3.343901   2.548437   0.000000
     4  O    3.469159   5.707495   4.007467   0.000000
     5  O    6.942051   7.665472   9.041461   8.873081   0.000000
     6  N    2.348128   3.560668   4.656687   5.054054   4.689516
     7  N    4.117878   5.852098   6.756306   6.037811   3.117226
     8  N    4.550893   3.752148   5.657710   7.170747   4.175017
     9  N    6.436720   6.173942   7.917831   8.759759   2.290939
    10  C    2.417688   1.402796   2.387045   4.658802   6.802131
    11  C    1.431460   2.422451   3.466722   4.577640   6.098598
    12  C    2.407672   2.477602   1.414312   3.379984   7.739888
    13  C    1.436026   3.444869   2.445914   2.366833   7.722141
    14  C    2.422179   4.762285   3.612344   1.417566   7.521776
    15  C    3.704951   4.015106   5.521770   6.268467   3.683444
    16  C    2.782477   4.884268   5.598897   4.938166   4.361995
    17  C    4.543267   5.430221   6.726381   6.763168   2.422898
    18  C    5.967736   6.447679   7.920191   8.112813   1.238881
    19  C    5.806673   4.983949   6.901765   8.304026   3.560613
    20  H    3.290823   2.018741   3.109802   5.227557   6.235515
    21  H    2.049106   2.444628   3.997503   5.457683   6.424664
    22  H    3.215289   3.260076   2.081607   3.354657   7.642580
    23  H    2.041773   3.886716   2.483311   2.372187   8.767291
    24  H    2.417230   5.265539   4.529797   2.106594   6.951946
    25  H    3.108916   4.848047   3.744691   2.070428   7.170829
    26  H    3.227739   0.967312   2.164633   5.494947   8.442558
    27  H    3.751777   3.508649   0.965618   3.558642   9.665955
    28  H    2.494012   5.250661   5.573442   4.288544   5.294014
    29  H    4.057724   6.551937   4.960569   0.963913   8.945850
    30  H    6.611139   5.261270   7.312963   9.120618   4.416592
    31  H    7.430801   7.030157   8.820126   9.708359   2.495908
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.307945   0.000000
     8  N    2.533176   3.658743   0.000000
     9  N    4.107899   3.760265   2.425814   0.000000
    10  C    2.543396   4.772434   3.306029   5.590366   0.000000
    11  C    1.449391   3.694423   3.185027   5.245872   1.566545
    12  C    3.423806   5.407574   4.680405   6.794962   1.546314
    13  C    3.260406   4.963189   5.236182   7.170187   2.468496
    14  C    3.666260   4.718947   5.791332   7.349746   3.556835
    15  C    1.398314   2.329170   1.393232   2.732460   3.191937
    16  C    1.415322   1.347373   3.616123   4.510799   3.777062
    17  C    2.266632   1.393583   2.504679   2.405349   4.498101
    18  C    3.645088   2.585162   2.941204   1.421267   5.635026
    19  C    3.635206   4.105691   1.322521   1.385313   4.587469
    20  H    2.640240   4.634676   2.686355   4.870964   1.123727
    21  H    2.105353   4.197153   3.361403   5.452634   2.232220
    22  H    3.792510   5.499739   4.854425   6.760399   2.207548
    23  H    4.227282   5.926235   6.196616   8.209738   3.241760
    24  H    3.389690   3.999240   5.744846   7.064932   4.031004
    25  H    3.727475   4.665241   5.520733   6.950477   3.538929
    26  H    4.090600   6.395544   4.642129   7.057070   1.943139
    27  H    5.292595   7.257044   6.490787   8.678479   3.225181
    28  H    2.191725   2.178338   4.621180   5.603317   4.135025
    29  H    5.472383   6.102969   7.682396   9.072643   5.433953
    30  H    4.580346   5.217636   2.073961   2.126177   5.103483
    31  H    5.102970   4.616757   3.295230   0.995141   6.510739
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.458959   0.000000
    13  C    2.367427   1.542028   0.000000
    14  C    3.342060   2.564861   1.530573   0.000000
    15  C    2.553952   4.335759   4.509571   4.855652   0.000000
    16  C    2.556799   4.288665   3.691427   3.609705   2.242681
    17  C    3.684289   5.434416   5.368260   5.365237   1.444207
    18  C    5.000926   6.662502   6.752015   6.719313   2.505632
    19  C    4.475271   5.917475   6.488979   6.908450   2.277965
    20  H    2.253866   2.212348   3.288394   4.047159   2.823557
    21  H    1.131500   3.296960   3.191231   4.319952   2.942220
    22  H    3.195645   1.123117   2.213565   2.580213   4.526497
    23  H    3.163958   2.213330   1.126240   2.187114   5.514456
    24  H    3.380291   3.387658   2.180817   1.122170   4.612841
    25  H    3.627325   2.584178   2.202974   1.123685   4.679713
    26  H    2.750581   2.497812   3.279905   4.736272   4.761242
    27  H    4.158095   1.930042   2.588047   3.508732   6.246110
    28  H    2.850349   4.322179   3.358031   3.113730   3.284637
    29  H    5.194180   4.246548   3.158924   1.933774   6.668927
    30  H    5.221061   6.480822   7.228864   7.753726   3.292204
    31  H    6.226533   7.724246   8.148936   8.304097   3.725981
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.173731   0.000000
    18  C    3.607675   1.456452   0.000000
    19  C    4.453560   2.737449   2.454066   0.000000
    20  H    3.900738   4.114499   5.061593   3.845280   0.000000
    21  H    3.155788   4.093011   5.315989   4.613049   2.954852
    22  H    4.540067   5.494317   6.623724   5.967197   2.344930
    23  H    4.610395   6.394109   7.798764   7.481692   4.190531
    24  H    2.931503   4.876652   6.256463   6.794745   4.492429
    25  H    3.758124   5.151251   6.383663   6.538482   3.723206
    26  H    5.300531   6.134201   7.242841   5.899976   2.811569
    27  H    6.072138   7.359048   8.591153   7.726392   3.907630
    28  H    1.096856   3.242241   4.647174   5.530297   4.479316
    29  H    5.111520   6.973752   8.299016   8.751895   5.938147
    30  H    5.513724   3.849419   3.430898   1.112624   4.303404
    31  H    5.462874   3.316718   2.084812   2.069429   5.738488
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.169836   0.000000
    23  H    3.727089   2.974794   0.000000
    24  H    4.285746   3.492741   2.823489   0.000000
    25  H    4.720458   2.127874   3.036559   1.829203   0.000000
    26  H    2.671480   3.452927   3.438287   5.298149   4.992823
    27  H    4.754225   2.326214   2.371554   4.526849   3.683160
    28  H    3.445525   4.639805   4.122965   2.225062   3.527998
    29  H    6.081311   4.141481   3.211252   2.187302   2.475750
    30  H    5.266561   6.522037   8.182256   7.738996   7.348187
    31  H    6.398430   7.645464   9.193095   8.018909   7.859620
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.060730   0.000000
    28  H    5.486175   5.907986   0.000000
    29  H    6.380205   4.517366   4.362950   0.000000
    30  H    6.202527   8.177809   6.574328   9.629135   0.000000
    31  H    7.934460   9.589103   6.548481  10.005174   2.376921
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.890694   -0.478328    1.231369
      2          8           0       -1.611846    2.708147    0.477621
      3          8           0       -3.704932    1.687345   -0.557506
      4          8           0       -4.035520   -2.299203   -0.798214
      5          8           0        4.785658   -1.417451   -0.422851
      6          7           0        0.363602   -0.251102    0.614750
      7          7           0        1.858924   -2.003626    0.475886
      8          7           0        1.932346    1.611409   -0.083161
      9          7           0        4.160992    0.782225   -0.562918
     10          6           0       -1.370067    1.460381   -0.116061
     11          6           0       -0.844894    0.464358    0.973064
     12          6           0       -2.632843    0.773954   -0.686414
     13          6           0       -2.857514   -0.488815    0.169616
     14          6           0       -2.724168   -1.788604   -0.627516
     15          6           0        1.583674    0.292888    0.201489
     16          6           0        0.597683   -1.637480    0.776920
     17          6           0        2.500258   -0.819897    0.115955
     18          6           0        3.877908   -0.584301   -0.293714
     19          6           0        3.195401    1.768245   -0.442545
     20          1           0       -0.617430    1.653926   -0.927752
     21          1           0       -0.671182    1.001504    1.953672
     22          1           0       -2.485534    0.513117   -1.768845
     23          1           0       -3.858070   -0.456938    0.685648
     24          1           0       -2.070868   -2.508941   -0.067534
     25          1           0       -2.278432   -1.600839   -1.641781
     26          1           0       -2.472376    2.681120    0.918588
     27          1           0       -4.501122    1.228408   -0.853949
     28          1           0       -0.199719   -2.308141    1.119639
     29          1           0       -3.957012   -3.255959   -0.885284
     30          1           0        3.520914    2.806727   -0.673905
     31          1           0        5.085816    1.025229   -0.838516
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7223473      0.2272170      0.1866728
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       862.7410926166 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.209476815533     A.U. after   14 cycles
             Convg  =    0.4355D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.001434783   -0.000076865    0.000119068
      2        8          -0.001028589   -0.000850129   -0.001497519
      3        8           0.000172889    0.000208798    0.000700681
      4        8           0.000372261   -0.000142634    0.000256394
      5        8           0.000031621   -0.000081918   -0.000151670
      6        7          -0.000591928   -0.001017769   -0.000591607
      7        7           0.000355289   -0.000219428    0.000287028
      8        7           0.000626577    0.000013561    0.000248643
      9        7           0.000299036   -0.000400837   -0.000089050
     10        6           0.000559633    0.001266613    0.000270992
     11        6          -0.000250731    0.001103475   -0.000617105
     12        6          -0.000025029    0.000388854   -0.000074907
     13        6          -0.001871524   -0.001558488   -0.000459668
     14        6          -0.000669017   -0.000116986   -0.000434845
     15        6           0.000321100    0.000097654    0.000414272
     16        6          -0.000378879    0.000935236   -0.000361357
     17        6           0.000020717   -0.000378336   -0.000556460
     18        6          -0.000099071    0.000759804    0.000379364
     19        6          -0.000118554   -0.000062803    0.000019193
     20        1           0.000085246   -0.000950404    0.001010157
     21        1          -0.000432988   -0.000525523    0.000459844
     22        1           0.000107034   -0.000307890   -0.000008347
     23        1           0.000320457    0.000317299    0.000306082
     24        1           0.000487370    0.000415578    0.000107109
     25        1          -0.000253754    0.000814296    0.000149727
     26        1           0.000256381    0.000454284    0.000445476
     27        1           0.000432527   -0.000185801   -0.000439126
     28        1          -0.000046331   -0.000146956    0.000380755
     29        1           0.000048847    0.000090168   -0.000219029
     30        1           0.000085066    0.000041716   -0.000013889
     31        1          -0.000250439    0.000115431   -0.000040205
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001871524 RMS     0.000551108

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001063698 RMS     0.000325550
 Search for a local minimum.
 Step number  22 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   20   21   22
 DE= -1.02D-03 DEPred=-8.26D-04 R= 1.24D+00
 SS=  1.41D+00  RLast= 7.85D-01 DXNew= 1.5840D+00 2.3541D+00
 Trust test= 1.24D+00 RLast= 7.85D-01 DXMaxT set to 1.58D+00
     Eigenvalues ---    0.00047   0.00101   0.00255   0.00733   0.01167
     Eigenvalues ---    0.01259   0.01333   0.01467   0.01652   0.01684
     Eigenvalues ---    0.01987   0.02035   0.02118   0.02238   0.02349
     Eigenvalues ---    0.02420   0.02522   0.03284   0.03373   0.04097
     Eigenvalues ---    0.04398   0.05062   0.05245   0.05556   0.05890
     Eigenvalues ---    0.06184   0.06230   0.06499   0.07182   0.07394
     Eigenvalues ---    0.07839   0.08709   0.11092   0.11469   0.13486
     Eigenvalues ---    0.14423   0.15029   0.15960   0.16022   0.16041
     Eigenvalues ---    0.16199   0.17269   0.18415   0.18850   0.21770
     Eigenvalues ---    0.22292   0.22563   0.23966   0.24335   0.24701
     Eigenvalues ---    0.24908   0.25356   0.25739   0.27352   0.28906
     Eigenvalues ---    0.31429   0.32122   0.33564   0.34108   0.34209
     Eigenvalues ---    0.34301   0.34627   0.34781   0.35103   0.36154
     Eigenvalues ---    0.37400   0.38483   0.39359   0.41014   0.41647
     Eigenvalues ---    0.42909   0.44068   0.44283   0.45807   0.47020
     Eigenvalues ---    0.47708   0.50299   0.52721   0.52804   0.52935
     Eigenvalues ---    0.54144   0.55398   0.58863   0.62038   0.65298
     Eigenvalues ---    0.85308   0.985471000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-7.70407252D-05.
 DIIS coeffs:      1.56498      0.49212     -1.57201      0.64176     -0.12685
 Matrix for removal  3 Erem=-0.209346166767659     Crem=-0.157D+01
 En-DIIS coeffs:      1.56498      0.49212     -1.57201      0.64176     -0.12685
 Point #    5 is marked for removal
 Iteration  1 RMS(Cart)=  0.09316914 RMS(Int)=  0.00559821
 Iteration  2 RMS(Cart)=  0.00710462 RMS(Int)=  0.00038154
 Iteration  3 RMS(Cart)=  0.00006103 RMS(Int)=  0.00037980
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00037980
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70507   0.00051   0.00016   0.00053   0.00006   2.70513
    R2        2.71370  -0.00047   0.00037   0.00038   0.00092   2.71461
    R3        2.65090  -0.00016  -0.00180   0.00113  -0.00067   2.65023
    R4        1.82796   0.00042  -0.00030  -0.00033  -0.00063   1.82732
    R5        2.67266   0.00044  -0.00171  -0.00044  -0.00215   2.67051
    R6        1.82475   0.00042   0.00033   0.00091   0.00123   1.82599
    R7        2.67881   0.00038  -0.00066   0.00044  -0.00021   2.67860
    R8        1.82153   0.00010   0.00020   0.00014   0.00034   1.82187
    R9        2.34115  -0.00007   0.00010   0.00006   0.00016   2.34130
   R10        2.73895  -0.00037   0.00023  -0.00095  -0.00073   2.73822
   R11        2.64243  -0.00106   0.00067  -0.00065   0.00001   2.64244
   R12        2.67457   0.00050  -0.00308  -0.00086  -0.00396   2.67061
   R13        2.54617  -0.00039   0.00090   0.00032   0.00121   2.54738
   R14        2.63349   0.00016  -0.00106  -0.00010  -0.00114   2.63235
   R15        2.63283  -0.00033  -0.00019  -0.00052  -0.00070   2.63212
   R16        2.49920   0.00013  -0.00027   0.00042   0.00017   2.49937
   R17        2.68581   0.00040  -0.00059   0.00066   0.00005   2.68586
   R18        2.61786   0.00018   0.00031   0.00049   0.00081   2.61867
   R19        1.88054   0.00023   0.00002   0.00044   0.00046   1.88100
   R20        2.96034  -0.00008   0.00081   0.00042   0.00065   2.96099
   R21        2.92211  -0.00013   0.00127  -0.00065   0.00090   2.92301
   R22        2.12354  -0.00068  -0.00062  -0.00065  -0.00127   2.12227
   R23        2.13823   0.00073   0.00041   0.00034   0.00075   2.13898
   R24        2.91401  -0.00045  -0.00183  -0.00009  -0.00117   2.91284
   R25        2.12238  -0.00008  -0.00017   0.00012  -0.00005   2.12233
   R26        2.89236   0.00099   0.00124  -0.00015   0.00109   2.89346
   R27        2.12828   0.00040  -0.00042  -0.00013  -0.00055   2.12774
   R28        2.12059   0.00006  -0.00027  -0.00015  -0.00042   2.12017
   R29        2.12346  -0.00014  -0.00018  -0.00090  -0.00108   2.12238
   R30        2.72915  -0.00012  -0.00001  -0.00002  -0.00001   2.72914
   R31        2.07276   0.00001  -0.00051  -0.00037  -0.00088   2.07188
   R32        2.75230  -0.00014  -0.00011   0.00046   0.00034   2.75263
   R33        2.10255  -0.00006  -0.00012  -0.00008  -0.00021   2.10235
    A1        1.94257  -0.00022  -0.00045  -0.00016   0.00143   1.94399
    A2        1.89801  -0.00065  -0.00154   0.00144  -0.00011   1.89790
    A3        1.86513   0.00054  -0.00137   0.00080  -0.00057   1.86456
    A4        1.86821   0.00013   0.00041  -0.00010   0.00030   1.86852
    A5        2.22501  -0.00077  -0.01153  -0.00475  -0.01609   2.20892
    A6        2.20571   0.00059   0.01147   0.00638   0.01798   2.22369
    A7        1.84485   0.00019   0.00053   0.00071   0.00128   1.84613
    A8        1.83140   0.00001   0.00034   0.00026   0.00056   1.83196
    A9        1.98970  -0.00028  -0.00085  -0.00075  -0.00158   1.98811
   A10        2.12829   0.00010   0.00028   0.00054   0.00079   2.12908
   A11        2.06275  -0.00020  -0.00002  -0.00078  -0.00079   2.06196
   A12        2.09212   0.00011  -0.00026   0.00024  -0.00001   2.09211
   A13        1.90613   0.00032   0.00483   0.00548   0.00999   1.91613
   A14        1.99347   0.00018  -0.00090  -0.00098  -0.00216   1.99131
   A15        1.84204  -0.00070  -0.00080  -0.00399  -0.00453   1.83751
   A16        1.82138  -0.00010  -0.00058  -0.00197  -0.00136   1.82002
   A17        1.96835   0.00005  -0.00088  -0.00129  -0.00266   1.96569
   A18        1.93584   0.00029  -0.00171   0.00292   0.00094   1.93678
   A19        1.90571   0.00070   0.00328   0.00310   0.00620   1.91191
   A20        1.87470  -0.00008   0.00148   0.00050   0.00242   1.87712
   A21        1.84253   0.00002   0.00151   0.00094   0.00234   1.84488
   A22        2.00590  -0.00067  -0.00140  -0.00362  -0.00519   2.00071
   A23        1.89714   0.00018  -0.00210  -0.00122  -0.00323   1.89391
   A24        1.93068  -0.00007  -0.00240   0.00076  -0.00171   1.92896
   A25        1.87416   0.00014   0.00138  -0.00013   0.00058   1.87474
   A26        1.94746  -0.00029  -0.00048  -0.00398  -0.00523   1.94223
   A27        1.91480   0.00001   0.00232   0.00503   0.00777   1.92257
   A28        1.85224   0.00008  -0.00267  -0.00036  -0.00064   1.85160
   A29        1.92994  -0.00015  -0.00015  -0.00202  -0.00291   1.92703
   A30        1.94330   0.00021  -0.00063   0.00114   0.00002   1.94332
   A31        1.88218   0.00022  -0.00079   0.00384   0.00474   1.88692
   A32        1.90987  -0.00044  -0.00071  -0.00304  -0.00451   1.90536
   A33        1.83294   0.00006   0.00132   0.00200   0.00287   1.83580
   A34        1.97536   0.00090   0.00304   0.00429   0.00668   1.98204
   A35        1.93973  -0.00033  -0.00283  -0.00399  -0.00706   1.93266
   A36        1.91778  -0.00047  -0.00017  -0.00316  -0.00287   1.91491
   A37        1.86294  -0.00079  -0.00153  -0.00193  -0.00346   1.85947
   A38        1.94704  -0.00007   0.00144  -0.00142   0.00001   1.94705
   A39        1.89489  -0.00002   0.00100  -0.00017   0.00084   1.89572
   A40        1.91341   0.00035  -0.00233  -0.00012  -0.00245   1.91097
   A41        1.94201   0.00090   0.00328   0.00370   0.00698   1.94899
   A42        1.90366  -0.00037  -0.00174  -0.00005  -0.00178   1.90188
   A43        2.27433  -0.00051  -0.00096  -0.00126  -0.00220   2.27212
   A44        1.84576   0.00013  -0.00033  -0.00016  -0.00053   1.84523
   A45        2.16309   0.00038   0.00129   0.00144   0.00273   2.16582
   A46        1.97731  -0.00024  -0.00019  -0.00042  -0.00062   1.97669
   A47        2.11122   0.00001   0.00170  -0.00010   0.00169   2.11291
   A48        2.19465   0.00023  -0.00177   0.00048  -0.00120   2.19345
   A49        1.92529  -0.00008  -0.00045  -0.00022  -0.00066   1.92463
   A50        2.27228  -0.00002   0.00136   0.00070   0.00209   2.27437
   A51        2.08558   0.00009  -0.00097  -0.00056  -0.00156   2.08402
   A52        2.07249   0.00006   0.00014   0.00021   0.00051   2.07301
   A53        2.23142   0.00025  -0.00074   0.00024  -0.00034   2.23108
   A54        1.97927  -0.00030   0.00021  -0.00047  -0.00018   1.97909
   A55        2.22042   0.00001   0.00001  -0.00021  -0.00020   2.22022
   A56        2.03376  -0.00006  -0.00009   0.00002  -0.00007   2.03369
   A57        2.02901   0.00006   0.00007   0.00019   0.00026   2.02927
    D1       -1.86549   0.00074  -0.02113  -0.00400  -0.02514  -1.89063
    D2        0.32020   0.00030  -0.01980  -0.00618  -0.02604   0.29416
    D3        2.38087   0.00018  -0.02110  -0.00459  -0.02566   2.35521
    D4       -0.25945  -0.00024   0.01521   0.03660   0.05186  -0.20759
    D5        1.89608   0.00074   0.01796   0.04243   0.06028   1.95636
    D6       -2.32930   0.00000   0.01813   0.03833   0.05626  -2.27304
    D7       -1.41105   0.00011   0.05503   0.01931   0.07391  -1.33714
    D8        0.62057   0.00031   0.05712   0.01994   0.07763   0.69820
    D9        2.75159   0.00029   0.05427   0.02019   0.07432   2.82591
   D10       -3.06916  -0.00027  -0.04015  -0.03608  -0.07722   3.13681
   D11       -1.04633  -0.00024  -0.04266  -0.03874  -0.08046  -1.12679
   D12        1.11577  -0.00017  -0.04212  -0.03644  -0.07852   1.03725
   D13       -2.66286   0.00012  -0.00146  -0.00238  -0.00384  -2.66669
   D14       -0.57305   0.00002  -0.00443  -0.00454  -0.00897  -0.58202
   D15        1.52520  -0.00050  -0.00502  -0.00559  -0.01062   1.51458
   D16        3.06034  -0.00034   0.02262   0.00412   0.02692   3.08727
   D17        0.95301  -0.00029   0.01922   0.00361   0.02270   0.97571
   D18       -1.22101   0.00015   0.02505   0.00623   0.03125  -1.18975
   D19       -0.23282  -0.00030   0.03506   0.02740   0.06262  -0.17019
   D20       -2.34016  -0.00026   0.03166   0.02689   0.05840  -2.28175
   D21        1.76902   0.00019   0.03749   0.02951   0.06696   1.83598
   D22       -0.10700   0.00008   0.01617   0.01567   0.03201  -0.07499
   D23        3.02975   0.00023   0.00968   0.02183   0.03172   3.06146
   D24       -3.12197   0.00001   0.00532  -0.00430   0.00096  -3.12101
   D25        0.01477   0.00016  -0.00118   0.00185   0.00067   0.01544
   D26       -3.03549  -0.00003  -0.01327  -0.00768  -0.02075  -3.05624
   D27        0.10287  -0.00023  -0.01237  -0.02239  -0.03459   0.06828
   D28       -0.01868  -0.00009  -0.00355   0.01095   0.00739  -0.01129
   D29        3.11968  -0.00028  -0.00265  -0.00375  -0.00645   3.11323
   D30        0.01389  -0.00003   0.00675  -0.01899  -0.01222   0.00167
   D31       -3.12429   0.00018   0.00571  -0.00346   0.00237  -3.12192
   D32       -0.00379   0.00013  -0.00735   0.01968   0.01231   0.00853
   D33        3.12865   0.00004  -0.00660   0.00834   0.00175   3.13041
   D34        3.13349   0.00016  -0.00480   0.00410  -0.00068   3.13280
   D35       -0.00248  -0.00001   0.00273  -0.00303  -0.00034  -0.00281
   D36        0.00559   0.00001  -0.00121   0.00267   0.00148   0.00707
   D37       -3.13544  -0.00004  -0.00062  -0.00050  -0.00111  -3.13655
   D38        3.13920  -0.00003   0.00086   0.00425   0.00511  -3.13888
   D39       -0.00421   0.00005   0.00313   0.00007   0.00321  -0.00100
   D40       -0.01053  -0.00005   0.00005   0.00333   0.00339  -0.00714
   D41        3.12925   0.00004   0.00233  -0.00085   0.00149   3.13074
   D42       -0.00223  -0.00004  -0.00186  -0.00131  -0.00316  -0.00539
   D43        3.13881   0.00001  -0.00245   0.00186  -0.00058   3.13823
   D44       -3.13556  -0.00002  -0.00105  -0.00037  -0.00140  -3.13696
   D45        0.00548   0.00003  -0.00163   0.00280   0.00117   0.00665
   D46        1.89263   0.00007   0.01736  -0.02590  -0.00845   1.88419
   D47       -2.26629   0.00046   0.02172  -0.02393  -0.00212  -2.26841
   D48       -0.11001   0.00013   0.01600  -0.02770  -0.01169  -0.12170
   D49       -0.24576  -0.00025   0.01605  -0.02649  -0.01038  -0.25613
   D50        1.87850   0.00015   0.02041  -0.02451  -0.00405   1.87445
   D51       -2.24840  -0.00019   0.01469  -0.02828  -0.01362  -2.26202
   D52       -2.34842  -0.00056   0.01894  -0.02808  -0.00922  -2.35764
   D53       -0.22416  -0.00017   0.02330  -0.02611  -0.00289  -0.22705
   D54        1.93212  -0.00050   0.01758  -0.02988  -0.01246   1.91966
   D55        0.09758  -0.00051  -0.01367   0.03647   0.02283   0.12041
   D56       -1.98727  -0.00029  -0.01255   0.04136   0.02895  -1.95831
   D57        2.18620  -0.00050  -0.01015   0.04133   0.03094   2.21714
   D58        2.17772  -0.00009  -0.00859   0.04135   0.03299   2.21071
   D59        0.09287   0.00013  -0.00747   0.04624   0.03911   0.13199
   D60       -2.01685  -0.00008  -0.00507   0.04621   0.04110  -1.97575
   D61       -1.98119   0.00007  -0.01088   0.04019   0.02949  -1.95170
   D62        2.21715   0.00029  -0.00976   0.04507   0.03561   2.25276
   D63        0.10743   0.00008  -0.00736   0.04505   0.03760   0.14503
   D64       -1.94742   0.00003  -0.00411  -0.04910  -0.05339  -2.00081
   D65        2.22056  -0.00015  -0.00448  -0.05067  -0.05530   2.16527
   D66        0.05277   0.00005  -0.00450  -0.04662  -0.05102   0.00175
   D67        0.08876   0.00009  -0.00415  -0.05154  -0.05578   0.03298
   D68       -2.02644  -0.00008  -0.00452  -0.05311  -0.05769  -2.08413
   D69        2.08895   0.00012  -0.00455  -0.04907  -0.05342   2.03553
   D70        2.18984   0.00008  -0.00627  -0.05357  -0.05969   2.13015
   D71        0.07464  -0.00010  -0.00664  -0.05514  -0.06160   0.01304
   D72       -2.09316   0.00010  -0.00667  -0.05110  -0.05732  -2.15048
   D73        2.32549  -0.00022   0.08577   0.09751   0.18265   2.50814
   D74        0.21411   0.00014   0.08627   0.10043   0.18606   0.40017
   D75       -1.89317  -0.00022   0.08787   0.09818   0.18541  -1.70776
   D76       -1.85820   0.00035   0.08624   0.10309   0.18991  -1.66828
   D77        2.31361   0.00070   0.08674   0.10601   0.19332   2.50693
   D78        0.20633   0.00035   0.08834   0.10375   0.19267   0.39900
   D79        0.32152   0.00022   0.08469   0.09857   0.18333   0.50485
   D80       -1.78986   0.00057   0.08519   0.10149   0.18673  -1.60312
   D81        2.38605   0.00022   0.08679   0.09924   0.18608   2.57213
   D82       -0.00729  -0.00018   0.00538  -0.01350  -0.00811  -0.01540
   D83       -3.14085  -0.00011   0.00467  -0.00355   0.00111  -3.13974
   D84        3.12985  -0.00005  -0.00059  -0.00784  -0.00840   3.12145
   D85       -0.00372   0.00003  -0.00130   0.00210   0.00082  -0.00289
   D86        0.01456   0.00014   0.00003   0.00708   0.00710   0.02166
   D87       -3.12502   0.00005  -0.00247   0.01172   0.00922  -3.11580
   D88       -3.13689   0.00005   0.00085  -0.00513  -0.00426  -3.14115
   D89        0.00671  -0.00005  -0.00165  -0.00049  -0.00215   0.00456
         Item               Value     Threshold  Converged?
 Maximum Force            0.001064     0.000450     NO 
 RMS     Force            0.000326     0.000300     NO 
 Maximum Displacement     0.509115     0.001800     NO 
 RMS     Displacement     0.092376     0.001200     NO 
 Predicted change in Energy=-3.213499D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.161321    0.325543    1.221939
      2          8           0        1.732598   -2.816300    0.340446
      3          8           0        3.863351   -1.868445   -0.686250
      4          8           0        4.527619    1.917923   -0.855312
      5          8           0       -4.453194    1.584450   -0.521801
      6          7           0       -0.099146    0.232980    0.575159
      7          7           0       -1.508982    2.049333    0.396449
      8          7           0       -1.746717   -1.567695   -0.097014
      9          7           0       -3.929655   -0.644361   -0.615169
     10          6           0        1.550258   -1.535068   -0.199960
     11          6           0        1.070013   -0.550353    0.920234
     12          6           0        2.845751   -0.889651   -0.745574
     13          6           0        3.156737    0.297909    0.186591
     14          6           0        3.174024    1.650672   -0.530456
     15          6           0       -1.340458   -0.260852    0.162159
     16          6           0       -0.266129    1.630065    0.707370
     17          6           0       -2.201373    0.892778    0.045207
     18          6           0       -3.585664    0.712872   -0.370897
     19          6           0       -3.013050   -1.672595   -0.464023
     20          1           0        0.790451   -1.663776   -1.016894
     21          1           0        0.855317   -1.113557    1.878305
     22          1           0        2.697450   -0.549364   -1.805548
     23          1           0        4.134561    0.139143    0.721769
     24          1           0        2.749164    2.438412    0.146097
     25          1           0        2.575785    1.624072   -1.480608
     26          1           0        2.561433   -2.828413    0.838373
     27          1           0        4.666698   -1.458198   -1.032676
     28          1           0        0.557223    2.268354    1.049053
     29          1           0        4.625081    2.876266   -0.894794
     30          1           0       -3.385086   -2.699156   -0.677214
     31          1           0       -4.862779   -0.849191   -0.894660
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.291202   0.000000
     3  O    3.369225   2.548066   0.000000
     4  O    3.528457   5.626264   3.847911   0.000000
     5  O    6.955378   7.640295   9.006356   8.993188   0.000000
     6  N    2.352998   3.564896   4.659240   5.127595   4.689087
     7  N    4.138117   5.846825   6.736704   6.166419   3.118923
     8  N    4.538365   3.722368   5.648939   7.217468   4.176300
     9  N    6.435501   6.139351   7.888876   8.840161   2.291378
    10  C    2.420138   1.402441   2.387052   4.606225   6.773213
    11  C    1.431494   2.430986   3.481507   4.604345   6.094478
    12  C    2.411690   2.475989   1.413176   3.274629   7.710114
    13  C    1.436511   3.427848   2.440132   2.364175   7.750359
    14  C    2.419178   4.773889   3.589377   1.417453   7.627510
    15  C    3.705327   4.000722   5.512148   6.341659   3.682672
    16  C    2.803404   4.888733   5.588770   5.050233   4.363995
    17  C    4.554070   5.414846   6.703749   6.865944   2.422934
    18  C    5.976202   6.422225   7.889896   8.216578   1.238963
    19  C    5.797339   4.947363   6.882777   8.361017   3.561699
    20  H    3.293789   2.014529   3.097407   5.178909   6.188045
    21  H    2.051212   2.456413   4.024309   5.490750   6.420284
    22  H    3.196650   3.267296   2.086175   3.215583   7.571848
    23  H    2.044161   3.827463   2.467079   2.409510   8.796870
    24  H    2.442787   5.355668   4.525840   2.106331   7.283495
    25  H    3.026833   4.872793   3.806114   2.070507   7.094182
    26  H    3.202289   0.966977   2.222837   5.409452   8.398121
    27  H    3.813390   3.512669   0.966272   3.383637   9.627624
    28  H    2.525378   5.266625   5.572689   4.417403   5.295242
    29  H    4.129995   6.503659   4.809990   0.964095   9.177309
    30  H    6.596834   5.219200   7.295889   9.162971   4.417499
    31  H    7.429534   6.992425   8.787926   9.789690   2.495875
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.306234   0.000000
     8  N    2.531549   3.658267   0.000000
     9  N    4.106021   3.760188   2.426159   0.000000
    10  C    2.539160   4.750009   3.298743   5.567334   0.000000
    11  C    1.449006   3.699180   3.162870   5.230963   1.566886
    12  C    3.417170   5.376388   4.687338   6.781099   1.546790
    13  C    3.279630   4.988032   5.254025   7.193584   2.467793
    14  C    3.734418   4.790473   5.895715   7.465696   3.590931
    15  C    1.398319   2.328143   1.392859   2.730432   3.179779
    16  C    1.413227   1.348014   3.614533   4.510382   3.760395
    17  C    2.266174   1.392980   2.506166   2.405380   4.475408
    18  C    3.644328   2.586030   2.942401   1.421296   5.608934
    19  C    3.633449   4.105531   1.322610   1.385740   4.573010
    20  H    2.631292   4.590437   2.700488   4.845616   1.123056
    21  H    2.102938   4.217782   3.298289   5.416043   2.231546
    22  H    3.755100   5.412586   4.868953   6.733836   2.205804
    23  H    4.237284   5.966929   6.178442   8.211752   3.214217
    24  H    3.627795   4.283208   6.026686   7.395245   4.164814
    25  H    3.649188   4.515475   5.548490   6.943740   3.559766
    26  H    4.064491   6.368358   4.585250   7.001221   1.942512
    27  H    5.306457   7.244599   6.482234   8.644879   3.226690
    28  H    2.190467   2.177859   4.619187   5.602288   4.124581
    29  H    5.609460   6.322805   7.809293   9.255081   5.421918
    30  H    4.578566   5.217343   2.073907   2.126638   5.093181
    31  H    5.101339   4.616964   3.295804   0.995385   6.486916
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.458309   0.000000
    13  C    2.369008   1.541410   0.000000
    14  C    3.372814   2.570464   1.531151   0.000000
    15  C    2.543395   4.329401   4.531840   4.951180   0.000000
    16  C    2.566088   4.259556   3.709699   3.656130   2.242098
    17  C    3.681068   5.410716   5.392884   5.459000   1.444201
    18  C    4.993804   6.638641   6.778124   6.826295   2.504643
    19  C    4.454996   5.917585   6.509413   7.023418   2.276551
    20  H    2.251739   2.212948   3.300893   4.111400   2.810540
    21  H    1.131899   3.301015   3.186012   4.338144   2.914394
    22  H    3.174655   1.123091   2.213015   2.587111   4.501090
    23  H    3.147420   2.207384   1.125949   2.185274   5.518061
    24  H    3.514477   3.446797   2.179336   1.121946   4.900132
    25  H    3.572046   2.632862   2.208114   1.123115   4.646351
    26  H    2.724077   2.519628   3.248554   4.723470   4.719575
    27  H    4.192158   1.929125   2.617348   3.485022   6.240769
    28  H    2.867866   4.293139   3.374013   3.118337   3.284001
    29  H    5.260661   4.167783   3.158061   1.934009   6.822486
    30  H    5.197798   6.488629   7.247346   7.871752   3.290954
    31  H    6.211373   7.710077   8.172979   8.424498   3.724212
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.174217   0.000000
    18  C    3.608769   1.456630   0.000000
    19  C    4.452561   2.738481   2.454998   0.000000
    20  H    3.865079   4.076154   5.021568   3.843483   0.000000
    21  H    3.186878   4.090108   5.302553   4.556675   2.947733
    22  H    4.455050   5.431715   6.567266   5.972532   2.345321
    23  H    4.646411   6.416367   7.818245   7.468389   4.178102
    24  H    3.171821   5.187193   6.585956   7.104627   4.692233
    25  H    3.586608   5.067952   6.326546   6.567841   3.769933
    26  H    5.281126   6.095957   7.196515   5.840120   2.816873
    27  H    6.074366   7.338891   8.558796   7.703756   3.881727
    28  H    1.096390   3.241878   4.647505   5.528773   4.447941
    29  H    5.295648   7.170655   8.507119   8.900491   5.944012
    30  H    5.512452   3.850333   3.431618   1.112515   4.315380
    31  H    5.462820   3.316759   2.084560   2.070010   5.712924
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.157227   0.000000
    23  H    3.695981   2.987752   0.000000
    24  H    4.382201   3.569089   2.745426   0.000000
    25  H    4.662287   2.200958   3.079816   1.827396   0.000000
    26  H    2.633063   3.493262   3.360761   5.315443   5.020210
    27  H    4.808245   2.302445   2.431614   4.500002   3.751394
    28  H    3.494831   4.546301   4.175884   2.376732   3.299829
    29  H    6.149788   4.034870   3.216478   2.189574   2.472000
    30  H    5.198637   6.549197   8.158320   8.043723   7.407275
    31  H    6.360491   7.620805   9.194660   8.356625   7.860826
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.132165   0.000000
    28  H    5.480719   5.925249   0.000000
    29  H    6.309190   4.336856   4.549238   0.000000
    30  H    6.137980   8.154604   6.572516   9.761939   0.000000
    31  H    7.876525   9.549915   6.547789  10.193062   2.377652
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.875238   -0.470125    1.262180
      2          8           0       -1.573453    2.700989    0.434548
      3          8           0       -3.662393    1.684749   -0.612458
      4          8           0       -4.171794   -2.122102   -0.846567
      5          8           0        4.787523   -1.429408   -0.488442
      6          7           0        0.380516   -0.274814    0.621845
      7          7           0        1.863351   -2.029062    0.415613
      8          7           0        1.954414    1.602458   -0.016460
      9          7           0        4.173858    0.777531   -0.545433
     10          6           0       -1.338351    1.437539   -0.126935
     11          6           0       -0.820043    0.454391    0.977560
     12          6           0       -2.605723    0.749284   -0.686071
     13          6           0       -2.869467   -0.465510    0.225334
     14          6           0       -2.830663   -1.805556   -0.514391
     15          6           0        1.601297    0.275986    0.219842
     16          6           0        0.604022   -1.665988    0.730901
     17          6           0        2.508610   -0.839544    0.085336
     18          6           0        3.885029   -0.596498   -0.324747
     19          6           0        3.215955    1.764945   -0.378966
     20          1           0       -0.583239    1.610812   -0.939976
     21          1           0       -0.629819    1.009602    1.945419
     22          1           0       -2.442176    0.433256   -1.751299
     23          1           0       -3.853709   -0.355695    0.761030
     24          1           0       -2.375072   -2.586681    0.149720
     25          1           0       -2.232637   -1.738613   -1.462691
     26          1           0       -2.402807    2.670981    0.930849
     27          1           0       -4.447884    1.248085   -0.967436
     28          1           0       -0.193166   -2.342907    1.060057
     29          1           0       -4.230122   -3.082812   -0.902362
     30          1           0        3.546216    2.809238   -0.574077
     31          1           0        5.098274    1.024824   -0.819461
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7345580      0.2247792      0.1858122
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       862.3147190567 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.209857375943     A.U. after   14 cycles
             Convg  =    0.3801D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000882080   -0.000070799   -0.000417740
      2        8          -0.001475416   -0.000178659   -0.000773376
      3        8           0.000552489   -0.000364301    0.000595796
      4        8           0.000914311   -0.000073149    0.000101209
      5        8           0.000152717   -0.000254798   -0.000293230
      6        7          -0.000126997   -0.002362837   -0.000991492
      7        7           0.000979915    0.000382349   -0.000943047
      8        7          -0.000046056   -0.000059512    0.000132549
      9        7           0.000232940   -0.000537891   -0.000125624
     10        6           0.001293926    0.001521641    0.000074156
     11        6           0.000398569    0.000471738   -0.000125018
     12        6          -0.000915339    0.000547105    0.000295445
     13        6          -0.002222201   -0.000512588   -0.000579946
     14        6          -0.001008004   -0.000632766    0.000079064
     15        6           0.000264227    0.000818301   -0.000354812
     16        6          -0.000628925    0.001564349    0.000951371
     17        6          -0.000559940   -0.001160272    0.000670515
     18        6          -0.000157585    0.000832075    0.000652568
     19        6          -0.000278091    0.000130918   -0.000260444
     20        1          -0.000131795   -0.001046849    0.000363235
     21        1          -0.000229174   -0.000229532    0.000405247
     22        1           0.000488072   -0.000024223    0.000186495
     23        1           0.000533757    0.000373141    0.000408097
     24        1           0.000343130    0.000230000    0.000395047
     25        1          -0.000471616   -0.000143735    0.000319300
     26        1           0.000877286    0.000896495   -0.000388752
     27        1          -0.000018987   -0.000081942   -0.000180165
     28        1           0.000542534   -0.000091414   -0.000019357
     29        1          -0.000128035   -0.000044512   -0.000232024
     30        1          -0.000006049    0.000016464    0.000028639
     31        1          -0.000051743    0.000085202    0.000026294
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002362837 RMS     0.000658687

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001984502 RMS     0.000403787
 Search for a local minimum.
 Step number  23 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   22   23
 DE= -3.81D-04 DEPred=-3.21D-04 R= 1.18D+00
 SS=  1.41D+00  RLast= 6.50D-01 DXNew= 2.6640D+00 1.9497D+00
 Trust test= 1.18D+00 RLast= 6.50D-01 DXMaxT set to 1.95D+00
     Eigenvalues ---    0.00048   0.00074   0.00254   0.00662   0.01086
     Eigenvalues ---    0.01231   0.01320   0.01464   0.01651   0.01684
     Eigenvalues ---    0.02003   0.02041   0.02119   0.02239   0.02378
     Eigenvalues ---    0.02426   0.02605   0.03349   0.03358   0.04123
     Eigenvalues ---    0.04382   0.05060   0.05361   0.05567   0.05885
     Eigenvalues ---    0.06163   0.06203   0.06487   0.07195   0.07567
     Eigenvalues ---    0.07803   0.08691   0.11075   0.11729   0.13560
     Eigenvalues ---    0.14390   0.15155   0.15995   0.16030   0.16067
     Eigenvalues ---    0.16201   0.17651   0.18516   0.18858   0.21949
     Eigenvalues ---    0.22297   0.22596   0.24235   0.24536   0.24701
     Eigenvalues ---    0.24892   0.25492   0.26418   0.27744   0.28997
     Eigenvalues ---    0.32107   0.32470   0.33560   0.34070   0.34200
     Eigenvalues ---    0.34293   0.34510   0.34698   0.35524   0.36788
     Eigenvalues ---    0.37419   0.38501   0.39357   0.41256   0.41717
     Eigenvalues ---    0.42997   0.44050   0.44229   0.45567   0.47450
     Eigenvalues ---    0.47877   0.50240   0.52575   0.52924   0.52931
     Eigenvalues ---    0.53841   0.55245   0.58840   0.62427   0.66034
     Eigenvalues ---    0.85451   0.985371000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-6.73990768D-05.
 DIIS coeffs:      1.18296     -0.09753      0.41910     -0.91507      0.41054
 Iteration  1 RMS(Cart)=  0.07867435 RMS(Int)=  0.00550356
 Iteration  2 RMS(Cart)=  0.00708483 RMS(Int)=  0.00030192
 Iteration  3 RMS(Cart)=  0.00005764 RMS(Int)=  0.00030018
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00030018
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70513  -0.00038   0.00081  -0.00070  -0.00028   2.70485
    R2        2.71461  -0.00148   0.00014  -0.00156  -0.00123   2.71338
    R3        2.65023  -0.00118   0.00022  -0.00028  -0.00006   2.65017
    R4        1.82732   0.00054  -0.00016  -0.00062  -0.00078   1.82654
    R5        2.67051   0.00071  -0.00059  -0.00013  -0.00072   2.66980
    R6        1.82599   0.00001   0.00044   0.00049   0.00093   1.82692
    R7        2.67860   0.00076   0.00021   0.00134   0.00155   2.68015
    R8        1.82187  -0.00005   0.00020  -0.00022  -0.00001   1.82186
    R9        2.34130  -0.00025  -0.00009   0.00007  -0.00002   2.34128
   R10        2.73822  -0.00047   0.00014  -0.00139  -0.00125   2.73697
   R11        2.64244  -0.00017  -0.00032  -0.00050  -0.00083   2.64161
   R12        2.67061   0.00110  -0.00055   0.00036  -0.00021   2.67040
   R13        2.54738  -0.00053   0.00000  -0.00017  -0.00017   2.54721
   R14        2.63235   0.00069  -0.00027   0.00030   0.00005   2.63240
   R15        2.63212   0.00014  -0.00025   0.00007  -0.00017   2.63195
   R16        2.49937   0.00017  -0.00003   0.00057   0.00056   2.49993
   R17        2.68586   0.00028   0.00008   0.00105   0.00112   2.68698
   R18        2.61867  -0.00024   0.00012  -0.00052  -0.00040   2.61827
   R19        1.88100   0.00002   0.00030  -0.00006   0.00024   1.88124
   R20        2.96099  -0.00030   0.00042  -0.00065  -0.00068   2.96031
   R21        2.92301  -0.00097   0.00090  -0.00026   0.00077   2.92378
   R22        2.12227  -0.00006  -0.00103   0.00114   0.00011   2.12238
   R23        2.13898   0.00050   0.00102  -0.00044   0.00058   2.13955
   R24        2.91284  -0.00084  -0.00165  -0.00299  -0.00411   2.90874
   R25        2.12233  -0.00025  -0.00025  -0.00017  -0.00043   2.12191
   R26        2.89346  -0.00090   0.00077  -0.00274  -0.00196   2.89149
   R27        2.12774   0.00060   0.00032   0.00088   0.00120   2.12894
   R28        2.12017   0.00027  -0.00021   0.00016  -0.00005   2.12012
   R29        2.12238  -0.00002  -0.00050  -0.00082  -0.00132   2.12106
   R30        2.72914  -0.00006  -0.00013   0.00050   0.00039   2.72953
   R31        2.07188   0.00035  -0.00020   0.00009  -0.00011   2.07177
   R32        2.75263  -0.00011  -0.00017  -0.00026  -0.00045   2.75218
   R33        2.10235  -0.00002  -0.00018   0.00019   0.00000   2.10235
    A1        1.94399  -0.00042  -0.00147  -0.00263  -0.00226   1.94173
    A2        1.89790  -0.00198  -0.00046   0.00224   0.00178   1.89968
    A3        1.86456   0.00006   0.00030  -0.00124  -0.00094   1.86362
    A4        1.86852  -0.00012   0.00046  -0.00134  -0.00088   1.86764
    A5        2.20892   0.00178  -0.00430  -0.00152  -0.00565   2.20327
    A6        2.22369  -0.00186   0.00372   0.00352   0.00734   2.23102
    A7        1.84613   0.00008   0.00030  -0.00006   0.00029   1.84642
    A8        1.83196   0.00002   0.00028  -0.00003   0.00025   1.83221
    A9        1.98811   0.00004  -0.00062   0.00003  -0.00058   1.98754
   A10        2.12908   0.00005   0.00043  -0.00002   0.00039   2.12947
   A11        2.06196  -0.00012  -0.00061  -0.00056  -0.00116   2.06080
   A12        2.09211   0.00006   0.00017   0.00058   0.00077   2.09287
   A13        1.91613   0.00038   0.00197  -0.00029   0.00144   1.91756
   A14        1.99131  -0.00017   0.00096   0.00088   0.00165   1.99296
   A15        1.83751  -0.00044  -0.00248  -0.00244  -0.00472   1.83278
   A16        1.82002  -0.00028  -0.00064  -0.00319  -0.00298   1.81704
   A17        1.96569   0.00018   0.00030   0.00003  -0.00001   1.96568
   A18        1.93678   0.00036  -0.00005   0.00512   0.00486   1.94164
   A19        1.91191  -0.00048   0.00293   0.00120   0.00398   1.91589
   A20        1.87712   0.00021  -0.00107   0.00023  -0.00042   1.87669
   A21        1.84488  -0.00008   0.00162  -0.00097   0.00052   1.84540
   A22        2.00071  -0.00008  -0.00186   0.00066  -0.00133   1.99938
   A23        1.89391   0.00030  -0.00114  -0.00085  -0.00189   1.89202
   A24        1.92896   0.00012  -0.00017  -0.00037  -0.00062   1.92835
   A25        1.87474   0.00010   0.00145   0.00393   0.00488   1.87961
   A26        1.94223  -0.00008  -0.00115  -0.00268  -0.00438   1.93785
   A27        1.92257   0.00004   0.00130   0.00335   0.00495   1.92752
   A28        1.85160  -0.00002  -0.00243  -0.00172  -0.00239   1.84922
   A29        1.92703   0.00006  -0.00066   0.00057  -0.00064   1.92639
   A30        1.94332  -0.00008   0.00127  -0.00337  -0.00248   1.94084
   A31        1.88692   0.00054  -0.00112   0.00363   0.00386   1.89078
   A32        1.90536  -0.00032   0.00037  -0.00143  -0.00166   1.90370
   A33        1.83580  -0.00011   0.00067   0.00296   0.00327   1.83908
   A34        1.98204  -0.00020   0.00292  -0.00084   0.00155   1.98359
   A35        1.93266   0.00000  -0.00096  -0.00229  -0.00344   1.92922
   A36        1.91491   0.00010  -0.00201  -0.00165  -0.00331   1.91160
   A37        1.85947  -0.00024  -0.00214  -0.00104  -0.00318   1.85630
   A38        1.94705  -0.00002  -0.00012   0.00196   0.00183   1.94888
   A39        1.89572   0.00036   0.00037   0.00186   0.00223   1.89796
   A40        1.91097   0.00014  -0.00014  -0.00112  -0.00127   1.90970
   A41        1.94899  -0.00034   0.00291  -0.00163   0.00129   1.95029
   A42        1.90188   0.00009  -0.00085  -0.00001  -0.00085   1.90103
   A43        2.27212   0.00019  -0.00067  -0.00024  -0.00090   2.27122
   A44        1.84523  -0.00005  -0.00005   0.00019   0.00012   1.84534
   A45        2.16582  -0.00014   0.00073   0.00004   0.00077   2.16659
   A46        1.97669  -0.00016  -0.00039   0.00014  -0.00023   1.97645
   A47        2.11291  -0.00032   0.00022  -0.00184  -0.00154   2.11137
   A48        2.19345   0.00049  -0.00003   0.00174   0.00178   2.19523
   A49        1.92463   0.00011  -0.00026  -0.00023  -0.00044   1.92419
   A50        2.27437  -0.00030   0.00028   0.00035   0.00065   2.27502
   A51        2.08402   0.00019  -0.00008  -0.00009  -0.00019   2.08383
   A52        2.07301  -0.00012   0.00017  -0.00123  -0.00094   2.07206
   A53        2.23108   0.00024   0.00003   0.00117   0.00132   2.23240
   A54        1.97909  -0.00012  -0.00047   0.00005  -0.00037   1.97872
   A55        2.22022  -0.00002   0.00000  -0.00003  -0.00003   2.22018
   A56        2.03369   0.00002  -0.00001  -0.00078  -0.00080   2.03290
   A57        2.02927   0.00001   0.00001   0.00081   0.00083   2.03010
    D1       -1.89063   0.00021  -0.00095   0.00240   0.00147  -1.88916
    D2        0.29416  -0.00006  -0.00204   0.00414   0.00209   0.29624
    D3        2.35521   0.00013  -0.00194   0.00333   0.00143   2.35664
    D4       -0.20759  -0.00003   0.00262   0.02167   0.02438  -0.18321
    D5        1.95636  -0.00013   0.00571   0.02206   0.02771   1.98407
    D6       -2.27304  -0.00023   0.00389   0.02102   0.02478  -2.24825
    D7       -1.33714  -0.00017   0.00544   0.01267   0.01776  -1.31938
    D8        0.69820  -0.00037   0.00659   0.00900   0.01602   0.71422
    D9        2.82591  -0.00033   0.00564   0.01422   0.01978   2.84569
   D10        3.13681  -0.00006  -0.02051  -0.04803  -0.06925   3.06755
   D11       -1.12679  -0.00007  -0.02310  -0.04923  -0.07163  -1.19842
   D12        1.03725  -0.00021  -0.02134  -0.05305  -0.07437   0.96288
   D13       -2.66669  -0.00027  -0.00190  -0.01048  -0.01238  -2.67907
   D14       -0.58202  -0.00026  -0.00347  -0.01139  -0.01486  -0.59688
   D15        1.51458   0.00008  -0.00435  -0.00897  -0.01332   1.50126
   D16        3.08727   0.00018  -0.00313   0.03037   0.02742   3.11468
   D17        0.97571   0.00032  -0.00267   0.02872   0.02591   1.00161
   D18       -1.18975  -0.00001  -0.00024   0.02940   0.02913  -1.16062
   D19       -0.17019   0.00021   0.00136   0.05544   0.05698  -0.11322
   D20       -2.28175   0.00035   0.00182   0.05379   0.05547  -2.22629
   D21        1.83598   0.00002   0.00425   0.05447   0.05869   1.89466
   D22       -0.07499   0.00000   0.00749   0.02066   0.02845  -0.04654
   D23        3.06146  -0.00013   0.00488   0.02051   0.02576   3.08722
   D24       -3.12101   0.00011   0.00401  -0.00025   0.00369  -3.11732
   D25        0.01544  -0.00002   0.00139  -0.00040   0.00100   0.01644
   D26       -3.05624  -0.00042  -0.00683  -0.02049  -0.02694  -3.08318
   D27        0.06828   0.00005  -0.00837  -0.01802  -0.02610   0.04218
   D28       -0.01129  -0.00027  -0.00288   0.00029  -0.00261  -0.01390
   D29        3.11323   0.00019  -0.00442   0.00275  -0.00177   3.11146
   D30        0.00167   0.00043   0.00304  -0.00004   0.00304   0.00471
   D31       -3.12192  -0.00005   0.00461  -0.00259   0.00220  -3.11973
   D32        0.00853  -0.00043  -0.00206  -0.00023  -0.00230   0.00622
   D33        3.13041  -0.00016  -0.00299   0.00170  -0.00126   3.12915
   D34        3.13280  -0.00005  -0.00116  -0.00152  -0.00266   3.13015
   D35       -0.00281   0.00010   0.00188  -0.00135   0.00047  -0.00234
   D36        0.00707  -0.00007  -0.00038   0.00180   0.00144   0.00851
   D37       -3.13655  -0.00003  -0.00067   0.00161   0.00096  -3.13559
   D38       -3.13888  -0.00019  -0.00091  -0.00017  -0.00110  -3.13998
   D39       -0.00100   0.00004   0.00230  -0.00338  -0.00109  -0.00210
   D40       -0.00714  -0.00018  -0.00202   0.00042  -0.00161  -0.00875
   D41        3.13074   0.00006   0.00118  -0.00279  -0.00160   3.12913
   D42       -0.00539   0.00000  -0.00183   0.00069  -0.00113  -0.00651
   D43        3.13823  -0.00003  -0.00154   0.00087  -0.00064   3.13758
   D44       -3.13696  -0.00002  -0.00069   0.00010  -0.00060  -3.13756
   D45        0.00665  -0.00005  -0.00040   0.00028  -0.00011   0.00654
   D46        1.88419  -0.00008   0.00243  -0.02894  -0.02646   1.85773
   D47       -2.26841  -0.00059   0.00419  -0.02680  -0.02255  -2.29096
   D48       -0.12170  -0.00016   0.00122  -0.02773  -0.02652  -0.14823
   D49       -0.25613   0.00009   0.00051  -0.02796  -0.02743  -0.28356
   D50        1.87445  -0.00042   0.00227  -0.02581  -0.02351   1.85094
   D51       -2.26202   0.00001  -0.00070  -0.02674  -0.02749  -2.28952
   D52       -2.35764  -0.00026   0.00079  -0.03215  -0.03142  -2.38906
   D53       -0.22705  -0.00078   0.00255  -0.03000  -0.02750  -0.25456
   D54        1.91966  -0.00034  -0.00042  -0.03094  -0.03148   1.88817
   D55        0.12041  -0.00037  -0.00347   0.03902   0.03557   0.15598
   D56       -1.95831  -0.00031  -0.00168   0.04105   0.03946  -1.91886
   D57        2.21714  -0.00023  -0.00142   0.04582   0.04422   2.26136
   D58        2.21071  -0.00019  -0.00095   0.03705   0.03627   2.24698
   D59        0.13199  -0.00013   0.00084   0.03907   0.04016   0.17214
   D60       -1.97575  -0.00005   0.00111   0.04385   0.04492  -1.93083
   D61       -1.95170   0.00005  -0.00098   0.03788   0.03704  -1.91467
   D62        2.25276   0.00011   0.00081   0.03990   0.04092   2.29369
   D63        0.14503   0.00019   0.00108   0.04468   0.04569   0.19072
   D64       -2.00081   0.00006  -0.00203  -0.04054  -0.04273  -2.04354
   D65        2.16527   0.00021  -0.00351  -0.04076  -0.04438   2.12089
   D66        0.00175   0.00023  -0.00241  -0.03616  -0.03848  -0.03673
   D67        0.03298   0.00012  -0.00224  -0.03823  -0.04057  -0.00759
   D68       -2.08413   0.00027  -0.00372  -0.03846  -0.04221  -2.12634
   D69        2.03553   0.00030  -0.00262  -0.03385  -0.03631   1.99922
   D70        2.13015   0.00013  -0.00378  -0.04050  -0.04419   2.08596
   D71        0.01304   0.00028  -0.00526  -0.04072  -0.04583  -0.03279
   D72       -2.15048   0.00030  -0.00416  -0.03611  -0.03993  -2.19041
   D73        2.50814  -0.00002   0.04334   0.15009   0.19294   2.70108
   D74        0.40017   0.00007   0.04484   0.14898   0.19332   0.59349
   D75       -1.70776   0.00008   0.04411   0.15080   0.19441  -1.51335
   D76       -1.66828   0.00031   0.04409   0.15316   0.19771  -1.47057
   D77        2.50693   0.00040   0.04559   0.15205   0.19809   2.70502
   D78        0.39900   0.00041   0.04486   0.15387   0.19918   0.59818
   D79        0.50485   0.00024   0.04347   0.14825   0.19177   0.69661
   D80       -1.60312   0.00032   0.04496   0.14714   0.19214  -1.41098
   D81        2.57213   0.00033   0.04423   0.14896   0.19323   2.76536
   D82       -0.01540   0.00028   0.00038   0.00040   0.00079  -0.01461
   D83       -3.13974   0.00005   0.00116  -0.00130  -0.00014  -3.13988
   D84        3.12145   0.00016  -0.00203   0.00026  -0.00170   3.11975
   D85       -0.00289  -0.00007  -0.00125  -0.00143  -0.00263  -0.00552
   D86        0.02166  -0.00003   0.00367  -0.00202   0.00161   0.02327
   D87       -3.11580  -0.00029   0.00013   0.00155   0.00161  -3.11419
   D88       -3.14115   0.00025   0.00267   0.00005   0.00273  -3.13842
   D89        0.00456  -0.00001  -0.00087   0.00362   0.00273   0.00730
         Item               Value     Threshold  Converged?
 Maximum Force            0.001985     0.000450     NO 
 RMS     Force            0.000404     0.000300     NO 
 Maximum Displacement     0.436115     0.001800     NO 
 RMS     Displacement     0.078135     0.001200     NO 
 Predicted change in Energy=-2.177526D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.143098    0.314535    1.252923
      2          8           0        1.757588   -2.806447    0.328811
      3          8           0        3.862221   -1.816334   -0.741282
      4          8           0        4.511298    1.810335   -0.970281
      5          8           0       -4.446989    1.567244   -0.608878
      6          7           0       -0.110619    0.228896    0.572889
      7          7           0       -1.506667    2.046692    0.320317
      8          7           0       -1.763135   -1.583892   -0.048883
      9          7           0       -3.936366   -0.666378   -0.616108
     10          6           0        1.550662   -1.525130   -0.202378
     11          6           0        1.055229   -0.555525    0.923863
     12          6           0        2.832283   -0.849275   -0.745046
     13          6           0        3.149646    0.299495    0.229047
     14          6           0        3.202916    1.674556   -0.439993
     15          6           0       -1.351175   -0.270985    0.166437
     16          6           0       -0.269874    1.630430    0.657919
     17          6           0       -2.204080    0.883250    0.003318
     18          6           0       -3.585662    0.697307   -0.418271
     19          6           0       -3.027893   -1.694106   -0.420799
     20          1           0        0.789583   -1.666972   -1.016028
     21          1           0        0.826151   -1.132313    1.870818
     22          1           0        2.660303   -0.463645   -1.785497
     23          1           0        4.120069    0.104687    0.767122
     24          1           0        2.979946    2.468401    0.320795
     25          1           0        2.462938    1.757255   -1.279879
     26          1           0        2.578932   -2.804261    0.838354
     27          1           0        4.636406   -1.401068   -1.144797
     28          1           0        0.555180    2.273090    0.986882
     29          1           0        4.704081    2.754231   -1.007149
     30          1           0       -3.404408   -2.725704   -0.598943
     31          1           0       -4.869065   -0.874568   -0.894985
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.277671   0.000000
     3  O    3.387158   2.560254   0.000000
     4  O    3.576091   5.530391   3.691405   0.000000
     5  O    6.961668   7.648870   8.972687   8.968868   0.000000
     6  N    2.355636   3.572545   4.657625   5.122933   4.689547
     7  N    4.146191   5.848793   6.698874   6.159334   3.120700
     8  N    4.534024   3.746036   5.672573   7.192931   4.176880
     9  N    6.435475   6.155800   7.883910   8.810367   2.291256
    10  C    2.419348   1.402409   2.391343   4.525524   6.760166
    11  C    1.431343   2.431881   3.498793   4.596682   6.093426
    12  C    2.412739   2.477631   1.412795   3.153307   7.671109
    13  C    1.435857   3.405092   2.434345   2.361169   7.747139
    14  C    2.416369   4.770683   3.565357   1.418274   7.652521
    15  C    3.705837   4.014890   5.512854   6.323971   3.682969
    16  C    2.812124   4.889253   5.559870   5.054008   4.365439
    17  C    4.558827   5.423525   6.681481   6.848626   2.423483
    18  C    5.979807   6.433098   7.867254   8.191721   1.238953
    19  C    5.794404   4.969914   6.898646   8.332012   3.561686
    20  H    3.302500   2.010977   3.088511   5.093615   6.168274
    21  H    2.051709   2.459286   4.063087   5.505572   6.422033
    22  H    3.178846   3.282363   2.089201   3.043311   7.484821
    23  H    2.046571   3.774670   2.456031   2.465941   8.799257
    24  H    2.491650   5.414632   4.501708   2.108308   7.538948
    25  H    2.932375   4.890069   3.875387   2.072305   6.945029
    26  H    3.176272   0.966563   2.262317   5.319745   8.400482
    27  H    3.861209   3.526216   0.966764   3.218574   9.571110
    28  H    2.535389   5.261229   5.535924   4.437961   5.297769
    29  H    4.197461   6.433331   4.655049   0.964087   9.236321
    30  H    6.591455   5.245327   7.324692   9.130824   4.417745
    31  H    7.429528   7.010161   8.783274   9.757334   2.494485
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.305889   0.000000
     8  N    2.530535   3.658309   0.000000
     9  N    4.105066   3.760462   2.426213   0.000000
    10  C    2.537224   4.730579   3.317871   5.569211   0.000000
    11  C    1.448344   3.701230   3.153878   5.224923   1.566527
    12  C    3.400012   5.324294   4.705547   6.772347   1.547198
    13  C    3.279107   4.974160   5.268758   7.201303   2.464170
    14  C    3.754382   4.785053   5.952488   7.515340   3.608933
    15  C    1.397878   2.327978   1.392767   2.729821   3.182698
    16  C    1.413114   1.347926   3.614037   4.510170   3.743264
    17  C    2.266091   1.393008   2.506780   2.405379   4.465501
    18  C    3.643862   2.586227   2.943115   1.421890   5.600684
    19  C    3.632607   4.105721   1.322906   1.385530   4.586876
    20  H    2.632363   4.566166   2.731051   4.847238   1.123115
    21  H    2.101201   4.236999   3.254778   5.392909   2.231000
    22  H    3.703999   5.300932   4.882375   6.702583   2.205520
    23  H    4.236966   5.969185   6.174889   8.210604   3.193444
    24  H    3.824988   4.506388   6.249365   7.651144   4.273740
    25  H    3.520203   4.289774   5.526148   6.875004   3.573137
    26  H    4.062536   6.363350   4.596742   7.009644   1.943357
    27  H    5.304854   7.195203   6.495273   8.620423   3.228832
    28  H    2.189385   2.178710   4.617760   5.602146   4.102658
    29  H    5.661729   6.390318   7.846175   9.301118   5.376303
    30  H    4.577324   5.217492   2.073663   2.126992   5.113841
    31  H    5.100499   4.616973   3.296336   0.995511   6.489671
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.455498   0.000000
    13  C    2.366519   1.539237   0.000000
    14  C    3.383183   2.569075   1.530112   0.000000
    15  C    2.538787   4.320480   4.537263   4.989252   0.000000
    16  C    2.570024   4.211963   3.694378   3.642476   2.241907
    17  C    3.679751   5.378350   5.390186   5.482545   1.444407
    18  C    4.990869   6.609744   6.778026   6.858592   2.504476
    19  C    4.447062   5.929632   6.523705   7.083165   2.276291
    20  H    2.251457   2.216909   3.314680   4.161947   2.815998
    21  H    1.132204   3.308689   3.184983   4.343659   2.896127
    22  H    3.150450   1.122865   2.209123   2.583933   4.465325
    23  H    3.139059   2.203427   1.126586   2.182381   5.516926
    24  H    3.634881   3.487807   2.177468   1.121920   5.127053
    25  H    3.490999   2.686348   2.207598   1.122415   4.555551
    26  H    2.717682   2.528500   3.214074   4.699290   4.723844
    27  H    4.221271   1.928506   2.643827   3.465704   6.232780
    28  H    2.873166   4.234848   3.346736   3.066712   3.283236
    29  H    5.291258   4.069101   3.157559   1.934130   6.869888
    30  H    5.188157   6.514496   7.265881   7.940043   3.290474
    31  H    6.205421   7.702849   8.181784   8.477141   3.723772
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.174382   0.000000
    18  C    3.608788   1.456392   0.000000
    19  C    4.452285   2.738850   2.455600   0.000000
    20  H    3.846739   4.062599   5.008981   3.863697   0.000000
    21  H    3.210163   4.090520   5.296370   4.518935   2.936167
    22  H    4.352168   5.355017   6.498400   5.977626   2.353651
    23  H    4.648808   6.417509   7.818865   7.465934   4.172594
    24  H    3.373007   5.430251   6.840336   7.346465   4.866836
    25  H    3.352522   4.918489   6.200920   6.542105   3.820349
    26  H    5.273968   6.096903   7.200160   5.852725   2.816723
    27  H    6.042462   7.302638   8.516655   7.703994   3.858152
    28  H    1.096331   3.242310   4.648023   5.527985   4.426136
    29  H    5.364290   7.228022   8.561399   8.939515   5.905117
    30  H    5.511888   3.850720   3.432565   1.112517   4.345622
    31  H    5.462516   3.316476   2.084508   2.070364   5.715142
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.144861   0.000000
    23  H    3.687575   2.994959   0.000000
    24  H    4.472868   3.624297   2.661998   0.000000
    25  H    4.577725   2.286264   3.109225   1.826248   0.000000
    26  H    2.633179   3.517057   3.292743   5.313157   5.030685
    27  H    4.866642   2.279087   2.487838   4.456973   3.836303
    28  H    3.528674   4.428018   4.178361   2.522164   3.007296
    29  H    6.198892   3.890704   3.241788   2.194943   2.468008
    30  H    5.151334   6.580695   8.154447   8.281583   7.415278
    31  H    6.336528   7.592974   9.193806   8.617455   7.799545
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.183557   0.000000
    28  H    5.467826   5.890662   0.000000
    29  H    6.230487   4.158129   4.628286   0.000000
    30  H    6.154052   8.167454   6.571234   9.795097   0.000000
    31  H    7.886751   9.523318   6.547641  10.238451   2.378983
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.864001   -0.440492    1.307935
      2          8           0       -1.592033    2.695996    0.396014
      3          8           0       -3.655043    1.632160   -0.684330
      4          8           0       -4.168007   -2.015291   -0.928129
      5          8           0        4.773868   -1.440437   -0.536959
      6          7           0        0.387063   -0.268614    0.635485
      7          7           0        1.850560   -2.032293    0.381053
      8          7           0        1.972897    1.606632    0.025407
      9          7           0        4.180509    0.772656   -0.538011
     10          6           0       -1.335928    1.425196   -0.138990
     11          6           0       -0.808247    0.470619    0.985440
     12          6           0       -2.589827    0.704103   -0.688158
     13          6           0       -2.867237   -0.459198    0.280875
     14          6           0       -2.867232   -1.832856   -0.393148
     15          6           0        1.609412    0.278537    0.234794
     16          6           0        0.598095   -1.663553    0.716117
     17          6           0        2.505176   -0.842572    0.070385
     18          6           0        3.880180   -0.603839   -0.346087
     19          6           0        3.233822    1.765163   -0.342036
     20          1           0       -0.578139    1.598197   -0.949677
     21          1           0       -0.603723    1.052096    1.935145
     22          1           0       -2.400396    0.328909   -1.729393
     23          1           0       -3.845898   -0.302574    0.816494
     24          1           0       -2.617234   -2.620608    0.365569
     25          1           0       -2.122093   -1.884930   -1.230925
     26          1           0       -2.414300    2.661413    0.902892
     27          1           0       -4.411986    1.189847   -1.091794
     28          1           0       -0.203488   -2.337646    1.040161
     29          1           0       -4.325419   -2.965565   -0.968927
     30          1           0        3.572241    2.810692   -0.515347
     31          1           0        5.105674    1.016406   -0.813145
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7408066      0.2242182      0.1864191
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       862.7038148257 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.210206308392     A.U. after   14 cycles
             Convg  =    0.3048D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000510929    0.000248309   -0.000369907
      2        8          -0.001488663   -0.000326108   -0.000596991
      3        8           0.000219057   -0.000755251    0.000382755
      4        8           0.000378914   -0.000073730    0.000255930
      5        8           0.000289507   -0.000231946   -0.000221255
      6        7          -0.000148020   -0.001965923   -0.000925771
      7        7           0.000708123    0.000411527   -0.000414246
      8        7          -0.000330289   -0.000062611    0.000015533
      9        7           0.000140444   -0.000119522   -0.000051786
     10        6           0.001637565    0.001155330   -0.000402521
     11        6           0.000124386   -0.000176174    0.000966497
     12        6          -0.001475739   -0.000531720   -0.000242615
     13        6          -0.000738753    0.000752289    0.000628068
     14        6          -0.000513066   -0.000386666   -0.000121786
     15        6          -0.000225899    0.000860173   -0.000575407
     16        6           0.000002565    0.001426530    0.000322057
     17        6          -0.000378317   -0.001183783    0.000593062
     18        6          -0.000357037    0.000376294    0.000565899
     19        6           0.000046896    0.000061418   -0.000243987
     20        1          -0.000035818   -0.000635708    0.000116106
     21        1          -0.000090064   -0.000147850    0.000351745
     22        1           0.000538606    0.000057467    0.000094641
     23        1           0.000117244    0.000305953    0.000319521
     24        1           0.000515927    0.000025499    0.000269245
     25        1          -0.000732038   -0.000503769    0.000227105
     26        1           0.001232401    0.001321018   -0.000706617
     27        1          -0.000323679    0.000062553    0.000136667
     28        1           0.000607341   -0.000006529   -0.000143902
     29        1          -0.000226064   -0.000011436   -0.000245528
     30        1          -0.000075417    0.000048302   -0.000006936
     31        1           0.000068959    0.000006062    0.000024422
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001965923 RMS     0.000587821

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002917468 RMS     0.000512305
 Search for a local minimum.
 Step number  24 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   23   24
 DE= -3.49D-04 DEPred=-2.18D-04 R= 1.60D+00
 SS=  1.41D+00  RLast= 6.43D-01 DXNew= 3.2790D+00 1.9280D+00
 Trust test= 1.60D+00 RLast= 6.43D-01 DXMaxT set to 1.95D+00
     Eigenvalues ---    0.00024   0.00076   0.00245   0.00561   0.00855
     Eigenvalues ---    0.01253   0.01320   0.01463   0.01653   0.01684
     Eigenvalues ---    0.02009   0.02037   0.02118   0.02302   0.02372
     Eigenvalues ---    0.02457   0.02672   0.03343   0.03347   0.04146
     Eigenvalues ---    0.04427   0.05076   0.05320   0.05580   0.05893
     Eigenvalues ---    0.06138   0.06210   0.06464   0.07281   0.07661
     Eigenvalues ---    0.07911   0.08784   0.11064   0.11715   0.13569
     Eigenvalues ---    0.14368   0.15072   0.15976   0.16030   0.16034
     Eigenvalues ---    0.16203   0.18077   0.18547   0.18873   0.22001
     Eigenvalues ---    0.22504   0.22634   0.24156   0.24555   0.24620
     Eigenvalues ---    0.25127   0.25578   0.26349   0.27127   0.29013
     Eigenvalues ---    0.32031   0.32771   0.33605   0.33916   0.34211
     Eigenvalues ---    0.34328   0.34567   0.34691   0.35454   0.36281
     Eigenvalues ---    0.37735   0.39014   0.39388   0.41150   0.41618
     Eigenvalues ---    0.42854   0.43936   0.44363   0.45539   0.47138
     Eigenvalues ---    0.47738   0.50603   0.52434   0.52927   0.52999
     Eigenvalues ---    0.53630   0.55320   0.58840   0.62800   0.65586
     Eigenvalues ---    0.85405   0.985331000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21   20
 RFO step:  Lambda=-1.10254527D-04.
 DIIS coeffs:      3.07756     -2.80016     -0.35067      0.28815      0.78512
 Matrix for removal  4 Erem=-0.209857375942875     Crem=-0.280D+01
 En-DIIS coeffs:      3.07756     -2.80016     -0.35067      0.28815      0.78512
 Point #    5 is marked for removal
 Iteration  1 RMS(Cart)=  0.10098047 RMS(Int)=  0.06403128
 Iteration  2 RMS(Cart)=  0.06793644 RMS(Int)=  0.01958164
 Iteration  3 RMS(Cart)=  0.02930515 RMS(Int)=  0.00119918
 Iteration  4 RMS(Cart)=  0.00122411 RMS(Int)=  0.00064886
 Iteration  5 RMS(Cart)=  0.00000150 RMS(Int)=  0.00064886
 Iteration  6 RMS(Cart)=  0.00000000 RMS(Int)=  0.00064886
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70485  -0.00017   0.00249   0.00075   0.00236   2.70721
    R2        2.71338  -0.00130  -0.00329  -0.00063  -0.00352   2.70986
    R3        2.65017  -0.00144   0.00179  -0.00184  -0.00005   2.65012
    R4        1.82654   0.00068  -0.00024   0.00017  -0.00007   1.82647
    R5        2.66980   0.00040   0.00430  -0.00389   0.00041   2.67021
    R6        1.82692  -0.00029   0.00067  -0.00040   0.00027   1.82719
    R7        2.68015   0.00013   0.00564  -0.00376   0.00188   2.68203
    R8        1.82186  -0.00005  -0.00068   0.00012  -0.00055   1.82131
    R9        2.34128  -0.00033  -0.00048  -0.00004  -0.00052   2.34077
   R10        2.73697  -0.00023  -0.00243   0.00055  -0.00188   2.73510
   R11        2.64161   0.00026  -0.00355   0.00044  -0.00323   2.63837
   R12        2.67040   0.00093   0.00898  -0.00188   0.00698   2.67737
   R13        2.54721  -0.00039  -0.00329   0.00031  -0.00294   2.54428
   R14        2.63240   0.00078   0.00317  -0.00068   0.00264   2.63504
   R15        2.63195   0.00020   0.00026   0.00000   0.00024   2.63219
   R16        2.49993  -0.00005   0.00108  -0.00016   0.00094   2.50087
   R17        2.68698  -0.00005   0.00327  -0.00061   0.00269   2.68967
   R18        2.61827  -0.00022  -0.00173  -0.00036  -0.00206   2.61621
   R19        1.88124  -0.00007   0.00034  -0.00039  -0.00005   1.88119
   R20        2.96031   0.00022  -0.00213   0.00258  -0.00051   2.95980
   R21        2.92378  -0.00175   0.00068  -0.00177  -0.00082   2.92297
   R22        2.12238   0.00002   0.00207  -0.00066   0.00141   2.12379
   R23        2.13955   0.00039   0.00137  -0.00085   0.00052   2.14007
   R24        2.90874   0.00042  -0.00763   0.00669   0.00022   2.90896
   R25        2.12191  -0.00015  -0.00119  -0.00043  -0.00162   2.12029
   R26        2.89149  -0.00104  -0.00668   0.00328  -0.00340   2.88809
   R27        2.12894   0.00020   0.00500  -0.00376   0.00125   2.13019
   R28        2.12012   0.00010   0.00068  -0.00188  -0.00120   2.11892
   R29        2.12106   0.00028  -0.00225   0.00112  -0.00113   2.11992
   R30        2.72953  -0.00023   0.00037  -0.00024   0.00015   2.72968
   R31        2.07177   0.00041   0.00169  -0.00069   0.00100   2.07277
   R32        2.75218  -0.00010  -0.00127  -0.00110  -0.00238   2.74980
   R33        2.10235  -0.00002   0.00021   0.00010   0.00031   2.10266
    A1        1.94173  -0.00059  -0.01053  -0.00211  -0.00982   1.93191
    A2        1.89968  -0.00292   0.00171  -0.00288  -0.00117   1.89852
    A3        1.86362  -0.00037   0.00175  -0.00811  -0.00636   1.85726
    A4        1.86764  -0.00020  -0.00195  -0.00155  -0.00350   1.86413
    A5        2.20327   0.00237   0.02162  -0.00974   0.01297   2.21624
    A6        2.23102  -0.00251  -0.02335   0.01134  -0.01124   2.21978
    A7        1.84642   0.00015  -0.00115   0.00078  -0.00009   1.84633
    A8        1.83221   0.00004  -0.00035   0.00079   0.00043   1.83264
    A9        1.98754   0.00005   0.00093  -0.00083   0.00004   1.98757
   A10        2.12947   0.00004   0.00000   0.00003   0.00004   2.12951
   A11        2.06080  -0.00001  -0.00214   0.00042  -0.00172   2.05908
   A12        2.09287  -0.00003   0.00214  -0.00044   0.00169   2.09457
   A13        1.91756   0.00056  -0.00438   0.00238  -0.00218   1.91538
   A14        1.99296  -0.00065   0.00438  -0.00153   0.00257   1.99553
   A15        1.83278  -0.00009  -0.01286   0.00531  -0.00734   1.82544
   A16        1.81704  -0.00017  -0.00388  -0.00019  -0.00300   1.81404
   A17        1.96568   0.00008   0.00363  -0.00349  -0.00038   1.96530
   A18        1.94164   0.00028   0.01362  -0.00276   0.01051   1.95215
   A19        1.91589  -0.00086  -0.00006  -0.00055  -0.00069   1.91520
   A20        1.87669   0.00041  -0.00894   0.00282  -0.00584   1.87085
   A21        1.84540  -0.00014   0.00025   0.00002   0.00010   1.84550
   A22        1.99938  -0.00024   0.00231  -0.00369  -0.00148   1.99790
   A23        1.89202   0.00054   0.00127   0.00343   0.00486   1.89688
   A24        1.92835   0.00026   0.00472  -0.00181   0.00302   1.93136
   A25        1.87961  -0.00028   0.00669   0.00180   0.00768   1.88730
   A26        1.93785   0.00028  -0.00649   0.00187  -0.00575   1.93210
   A27        1.92752   0.00010  -0.00049   0.00246   0.00243   1.92995
   A28        1.84922   0.00001  -0.00581  -0.00069  -0.00345   1.84577
   A29        1.92639   0.00019   0.00616   0.00233   0.00743   1.93382
   A30        1.94084  -0.00030   0.00007  -0.00757  -0.00805   1.93280
   A31        1.89078   0.00046  -0.00287   0.00131   0.00071   1.89148
   A32        1.90370  -0.00006   0.00469  -0.00119   0.00273   1.90643
   A33        1.83908  -0.00021   0.00378   0.00075   0.00376   1.84284
   A34        1.98359  -0.00091  -0.00250  -0.00974  -0.01319   1.97039
   A35        1.92922   0.00027   0.00474   0.00099   0.00533   1.93456
   A36        1.91160   0.00050  -0.00724   0.00853   0.00185   1.91345
   A37        1.85630   0.00024  -0.00343   0.00149  -0.00193   1.85437
   A38        1.94888  -0.00021   0.00102   0.00155   0.00259   1.95148
   A39        1.89796   0.00045   0.00199   0.00443   0.00641   1.90437
   A40        1.90970   0.00012   0.00263  -0.00176   0.00086   1.91056
   A41        1.95029  -0.00095  -0.00385  -0.00423  -0.00810   1.94219
   A42        1.90103   0.00032   0.00149  -0.00140   0.00006   1.90109
   A43        2.27122   0.00033   0.00116  -0.00108   0.00026   2.27148
   A44        1.84534  -0.00017   0.00126  -0.00015   0.00088   1.84623
   A45        2.16659  -0.00016  -0.00244   0.00116  -0.00120   2.16540
   A46        1.97645  -0.00022  -0.00027  -0.00052  -0.00103   1.97542
   A47        2.11137  -0.00025  -0.00799   0.00073  -0.00707   2.10431
   A48        2.19523   0.00047   0.00835  -0.00074   0.00775   2.20298
   A49        1.92419   0.00019   0.00038  -0.00052  -0.00010   1.92409
   A50        2.27502  -0.00032  -0.00322   0.00147  -0.00168   2.27334
   A51        2.08383   0.00013   0.00298  -0.00106   0.00186   2.08569
   A52        2.07206  -0.00001  -0.00221  -0.00048  -0.00265   2.06941
   A53        2.23240   0.00005   0.00397  -0.00026   0.00375   2.23614
   A54        1.97872  -0.00004  -0.00180   0.00071  -0.00109   1.97763
   A55        2.22018  -0.00002   0.00028   0.00002   0.00031   2.22049
   A56        2.03290   0.00010  -0.00129  -0.00048  -0.00177   2.03112
   A57        2.03010  -0.00008   0.00100   0.00046   0.00146   2.03157
    D1       -1.88916   0.00018   0.07159   0.00067   0.07217  -1.81699
    D2        0.29624  -0.00040   0.06870  -0.00239   0.06606   0.36231
    D3        2.35664   0.00004   0.06995  -0.00310   0.06676   2.42340
    D4       -0.18321   0.00023  -0.06018  -0.00030  -0.06038  -0.24359
    D5        1.98407  -0.00064  -0.06216  -0.01224  -0.07446   1.90961
    D6       -2.24825  -0.00019  -0.06630  -0.00248  -0.06893  -2.31718
    D7       -1.31938  -0.00030  -0.03717   0.05558   0.01790  -1.30148
    D8        0.71422  -0.00054  -0.04229   0.05600   0.01424   0.72846
    D9        2.84569  -0.00065  -0.03157   0.05534   0.02377   2.86946
   D10        3.06755   0.00007  -0.02690  -0.07821  -0.10644   2.96112
   D11       -1.19842   0.00006  -0.03347  -0.07698  -0.10925  -1.30767
   D12        0.96288  -0.00005  -0.03835  -0.08362  -0.12186   0.84102
   D13       -2.67907  -0.00049   0.00314  -0.02671  -0.02358  -2.70265
   D14       -0.59688  -0.00031   0.00477  -0.02706  -0.02229  -0.61917
   D15        1.50126   0.00025   0.00858  -0.02492  -0.01633   1.48493
   D16        3.11468   0.00023  -0.03935   0.06215   0.02294   3.13762
   D17        1.00161   0.00050  -0.02931   0.06145   0.03206   1.03367
   D18       -1.16062  -0.00010  -0.03842   0.06378   0.02538  -1.13524
   D19       -0.11322   0.00032  -0.04459   0.10384   0.05934  -0.05387
   D20       -2.22629   0.00060  -0.03455   0.10315   0.06846  -2.15783
   D21        1.89466   0.00000  -0.04366   0.10547   0.06178   1.95645
   D22       -0.04654  -0.00010  -0.00601   0.02417   0.02046  -0.02608
   D23        3.08722  -0.00028  -0.00178   0.01415   0.01512   3.10234
   D24       -3.11732  -0.00004   0.00202  -0.01062  -0.00904  -3.12636
   D25        0.01644  -0.00022   0.00625  -0.02065  -0.01438   0.00207
   D26       -3.08318  -0.00015  -0.01360  -0.00151  -0.01226  -3.09544
   D27        0.04218   0.00011   0.00584  -0.03527  -0.02730   0.01488
   D28       -0.01390   0.00006  -0.01411   0.03287   0.01863   0.00473
   D29        3.11146   0.00032   0.00533  -0.00090   0.00359   3.11505
   D30        0.00471   0.00013   0.01554  -0.02997  -0.01422  -0.00950
   D31       -3.11973  -0.00013  -0.00492   0.00570   0.00200  -3.11772
   D32        0.00622  -0.00027  -0.01102   0.01556   0.00438   0.01060
   D33        3.12915  -0.00005   0.00224   0.00894   0.01132   3.14046
   D34        3.13015  -0.00008   0.00499  -0.00912  -0.00395   3.12619
   D35       -0.00234   0.00012   0.00011   0.00255   0.00224  -0.00010
   D36        0.00851  -0.00012   0.00214  -0.00470  -0.00241   0.00610
   D37       -3.13559  -0.00007   0.00211  -0.00125   0.00098  -3.13461
   D38       -3.13998  -0.00018  -0.01439   0.00756  -0.00706   3.13615
   D39       -0.00210   0.00007  -0.00534  -0.00059  -0.00603  -0.00813
   D40       -0.00875  -0.00016  -0.01364   0.00880  -0.00493  -0.01368
   D41        3.12913   0.00009  -0.00459   0.00065  -0.00390   3.12523
   D42       -0.00651   0.00003   0.00070   0.00395   0.00475  -0.00177
   D43        3.13758  -0.00003   0.00073   0.00050   0.00136   3.13894
   D44       -3.13756   0.00000  -0.00004   0.00268   0.00260  -3.13496
   D45        0.00654  -0.00006  -0.00001  -0.00077  -0.00079   0.00575
   D46        1.85773  -0.00027  -0.04806   0.00316  -0.04486   1.81286
   D47       -2.29096  -0.00123  -0.05321   0.00210  -0.05101  -2.34196
   D48       -0.14823  -0.00048  -0.04579   0.00250  -0.04328  -0.19151
   D49       -0.28356   0.00030  -0.04866   0.00382  -0.04500  -0.32857
   D50        1.85094  -0.00066  -0.05382   0.00276  -0.05115   1.79979
   D51       -2.28952   0.00010  -0.04639   0.00317  -0.04342  -2.33294
   D52       -2.38906   0.00003  -0.06470   0.00917  -0.05562  -2.44468
   D53       -0.25456  -0.00093  -0.06986   0.00811  -0.06176  -0.31632
   D54        1.88817  -0.00018  -0.06243   0.00852  -0.05404   1.83413
   D55        0.15598  -0.00029   0.01168  -0.00378   0.00795   0.16393
   D56       -1.91886  -0.00048   0.01888  -0.00650   0.01261  -1.90625
   D57        2.26136  -0.00024   0.01877   0.00172   0.02027   2.28163
   D58        2.24698  -0.00007   0.00614  -0.00182   0.00470   2.25168
   D59        0.17214  -0.00026   0.01335  -0.00454   0.00935   0.18150
   D60       -1.93083  -0.00002   0.01324   0.00368   0.01701  -1.91381
   D61       -1.91467   0.00007   0.01544  -0.00759   0.00804  -1.90663
   D62        2.29369  -0.00012   0.02264  -0.01031   0.01269   2.30638
   D63        0.19072   0.00013   0.02253  -0.00210   0.02035   0.21107
   D64       -2.04354   0.00023   0.02478   0.00047   0.02504  -2.01850
   D65        2.12089   0.00058   0.02233   0.00745   0.02965   2.15054
   D66       -0.03673   0.00038   0.03007   0.00264   0.03287  -0.00386
   D67       -0.00759   0.00004   0.02604   0.00318   0.02926   0.02167
   D68       -2.12634   0.00039   0.02359   0.01015   0.03386  -2.09248
   D69        1.99922   0.00019   0.03133   0.00535   0.03708   2.03630
   D70        2.08596   0.00011   0.03005   0.00138   0.03168   2.11765
   D71       -0.03279   0.00046   0.02760   0.00835   0.03629   0.00350
   D72       -2.19041   0.00026   0.03534   0.00355   0.03951  -2.15091
   D73        2.70108   0.00016   0.21371   0.27256   0.48533  -3.09677
   D74        0.59349   0.00020   0.21299   0.27082   0.48289   1.07638
   D75       -1.51335   0.00033   0.21189   0.27650   0.48745  -1.02590
   D76       -1.47057   0.00010   0.21173   0.26688   0.47944  -0.99113
   D77        2.70502   0.00014   0.21101   0.26514   0.47700  -3.10116
   D78        0.59818   0.00027   0.20990   0.27082   0.48156   1.07974
   D79        0.69661   0.00017   0.21054   0.26768   0.47830   1.17491
   D80       -1.41098   0.00021   0.20982   0.26593   0.47586  -0.93512
   D81        2.76536   0.00034   0.20871   0.27162   0.48042  -3.03740
   D82       -0.01461   0.00031   0.00276   0.00376   0.00665  -0.00796
   D83       -3.13988   0.00013  -0.00884   0.00952   0.00061  -3.13927
   D84        3.11975   0.00015   0.00662  -0.00551   0.00173   3.12148
   D85       -0.00552  -0.00004  -0.00498   0.00025  -0.00431  -0.00983
   D86        0.02327  -0.00002   0.00292  -0.00315  -0.00052   0.02275
   D87       -3.11419  -0.00030  -0.00711   0.00592  -0.00166  -3.11585
   D88       -3.13842   0.00022   0.01719  -0.01027   0.00693  -3.13149
   D89        0.00730  -0.00006   0.00715  -0.00121   0.00580   0.01309
         Item               Value     Threshold  Converged?
 Maximum Force            0.002917     0.000450     NO 
 RMS     Force            0.000512     0.000300     NO 
 Maximum Displacement     1.016670     0.001800     NO 
 RMS     Displacement     0.181831     0.001200     NO 
 Predicted change in Energy=-5.665834D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.144075    0.233672    1.358940
      2          8           0        1.842066   -2.836064    0.341430
      3          8           0        3.929827   -1.748825   -0.700600
      4          8           0        4.051408    1.676662   -1.362261
      5          8           0       -4.343050    1.641002   -0.713845
      6          7           0       -0.083737    0.179691    0.596545
      7          7           0       -1.415563    2.039195    0.295801
      8          7           0       -1.770613   -1.584906   -0.065103
      9          7           0       -3.900262   -0.606161   -0.690773
     10          6           0        1.599344   -1.553486   -0.171172
     11          6           0        1.063244   -0.621299    0.967593
     12          6           0        2.861918   -0.823632   -0.686639
     13          6           0        3.133545    0.305711    0.323516
     14          6           0        3.095806    1.694628   -0.313057
     15          6           0       -1.324784   -0.283929    0.155929
     16          6           0       -0.198935    1.590467    0.657989
     17          6           0       -2.139878    0.893691   -0.032152
     18          6           0       -3.513022    0.748870   -0.491397
     19          6           0       -3.028373   -1.658671   -0.470068
     20          1           0        0.845471   -1.713532   -0.989170
     21          1           0        0.800875   -1.225897    1.888530
     22          1           0        2.689074   -0.405349   -1.713318
     23          1           0        4.123858    0.152461    0.839732
     24          1           0        3.341767    2.467398    0.461288
     25          1           0        2.083664    1.918568   -0.741880
     26          1           0        2.649561   -2.811369    0.872012
     27          1           0        4.655140   -1.321714   -1.176419
     28          1           0        0.641702    2.204242    1.003985
     29          1           0        4.330226    2.588769   -1.500907
     30          1           0       -3.429769   -2.680238   -0.652656
     31          1           0       -4.831985   -0.786159   -0.991574
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.248048   0.000000
     3  O    3.370595   2.574230   0.000000
     4  O    3.622854   5.305511   3.490922   0.000000
     5  O    6.954121   7.708008   8.940447   8.419539   0.000000
     6  N    2.355272   3.587280   4.637936   4.814277   4.689808
     7  N    4.130520   5.863649   6.626847   5.724366   3.122199
     8  N    4.545316   3.844751   5.738095   6.798262   4.176695
     9  N    6.437441   6.245978   7.913032   8.300074   2.290488
    10  C    2.414934   1.402384   2.397833   4.226720   6.768404
    11  C    1.432593   2.429779   3.503067   4.431474   6.096987
    12  C    2.411967   2.479296   1.413013   2.850056   7.614902
    13  C    1.433996   3.396909   2.429814   2.358775   7.665416
    14  C    2.415731   4.746302   3.564148   1.419270   7.449838
    15  C    3.707847   4.071454   5.521820   5.920494   3.683992
    16  C    2.796770   4.884677   5.481178   4.706830   4.365566
    17  C    4.552254   5.468685   6.653648   6.380772   2.424283
    18  C    5.974272   6.497870   7.853550   7.670711   1.238680
    19  C    5.803486   5.076018   6.962602   7.876786   3.560287
    20  H    3.315358   2.005935   3.098027   4.680880   6.184614
    21  H    2.053045   2.463784   4.094800   5.436769   6.438279
    22  H    3.184987   3.293598   2.090453   2.512760   7.391703
    23  H    2.048344   3.792909   2.454619   2.679032   8.736011
    24  H    2.688824   5.512728   4.412746   2.110493   7.817946
    25  H    2.693691   4.882464   4.106068   2.077356   6.432766
    26  H    3.124882   0.966527   2.289365   5.205725   8.440092
    27  H    3.892650   3.537020   0.966906   3.064195   9.484676
    28  H    2.503250   5.223460   5.417021   4.183725   5.302446
    29  H    4.301681   6.246115   4.428942   0.963795   8.760334
    30  H    6.603418   5.367004   7.418456   8.686433   4.417119
    31  H    7.431715   7.107881   8.819339   9.225918   2.491445
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.306938   0.000000
     8  N    2.529255   3.659292   0.000000
     9  N    4.103732   3.760980   2.425863   0.000000
    10  C    2.534966   4.713288   3.371772   5.604737   0.000000
    11  C    1.447351   3.697839   3.166345   5.233240   1.566257
    12  C    3.366022   5.240020   4.735630   6.765678   1.546767
    13  C    3.231305   4.868277   5.270315   7.164827   2.460712
    14  C    3.637568   4.565291   5.873572   7.374366   3.579074
    15  C    1.396167   2.329101   1.392896   2.730170   3.204574
    16  C    1.416805   1.346373   3.616079   4.510449   3.715610
    17  C    2.265562   1.394405   2.506170   2.404639   4.470994
    18  C    3.642469   2.585335   2.943506   1.423311   5.616020
    19  C    3.631545   4.106327   1.323405   1.384441   4.638553
    20  H    2.638600   4.565784   2.777470   4.882345   1.123859
    21  H    2.104149   4.255609   3.249326   5.397923   2.233213
    22  H    3.655984   5.182702   4.898650   6.671228   2.209965
    23  H    4.214705   5.877143   6.211437   8.203929   3.210195
    24  H    4.121405   4.779428   6.544821   7.951163   4.427589
    25  H    3.084267   3.651838   5.252410   6.494940   3.551821
    26  H    4.061186   6.354936   4.681915   7.085578   1.942539
    27  H    5.277743   7.093418   6.526453   8.598998   3.225233
    28  H    2.188853   2.181995   4.617342   5.603571   4.051986
    29  H    5.448489   6.045186   7.530028   8.865936   5.136554
    30  H    4.575546   5.218203   2.073107   2.127113   5.176232
    31  H    5.099103   4.616481   3.296718   0.995484   6.528694
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.452071   0.000000
    13  C    2.358035   1.539353   0.000000
    14  C    3.336898   2.556541   1.528313   0.000000
    15  C    2.544660   4.304611   4.500273   4.865825   0.000000
    16  C    2.565319   4.123678   3.587185   3.436437   2.243426
    17  C    3.681667   5.328745   5.318009   5.304036   1.444487
    18  C    4.994820   6.568923   6.710986   6.678538   2.504814
    19  C    4.459186   5.953128   6.515966   6.983899   2.276841
    20  H    2.251515   2.224749   3.322013   4.139649   2.839899
    21  H    1.132476   3.322832   3.199444   4.317772   2.899593
    22  H    3.142808   1.122009   2.202692   2.556573   4.429434
    23  H    3.159495   2.207953   1.127246   2.182681   5.508695
    24  H    3.871441   3.518361   2.176058   1.121285   5.425840
    25  H    3.227147   2.851034   2.199688   1.121816   4.156269
    26  H    2.705909   2.534874   3.201761   4.680548   4.764047
    27  H    4.241354   1.924478   2.685808   3.503603   6.213826
    28  H    2.857044   4.117716   3.205736   2.831419   3.282874
    29  H    5.202999   3.803082   3.157992   1.932426   6.555657
    30  H    5.201116   6.559990   7.276393   7.863708   3.290451
    31  H    6.214438   7.700035   8.146859   8.334540   3.724172
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.174638   0.000000
    18  C    3.607291   1.455130   0.000000
    19  C    4.453664   2.737836   2.455930   0.000000
    20  H    3.836708   4.077476   5.030673   3.908855   0.000000
    21  H    3.231990   4.102402   5.307869   4.518122   2.919064
    22  H    4.236387   5.275662   6.425832   5.983786   2.373733
    23  H    4.559324   6.367417   7.774931   7.493343   4.192211
    24  H    3.652981   5.724375   7.130854   7.646604   5.080895
    25  H    2.697692   4.403680   5.723096   6.245274   3.845312
    26  H    5.247465   6.122394   7.246490   5.947170   2.814957
    27  H    5.950453   7.238069   8.454315   7.723267   3.834340
    28  H    1.096861   3.244736   4.649302   5.528506   4.400357
    29  H    5.115734   6.847830   8.119168   8.558759   5.560142
    30  H    5.513166   3.849911   3.433907   1.112680   4.396071
    31  H    5.462102   3.315091   2.084743   2.070329   5.752698
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.148723   0.000000
    23  H    3.747274   2.981245   0.000000
    24  H    4.704634   3.661638   2.472614   0.000000
    25  H    4.295610   2.590522   3.127783   1.825281   0.000000
    26  H    2.639065   3.531915   3.310420   5.339777   5.029631
    27  H    4.925287   2.234592   2.553491   4.331789   4.159416
    28  H    3.545929   4.287824   4.045021   2.766609   2.282303
    29  H    6.204537   3.420999   3.384786   2.200452   2.464210
    30  H    5.145006   6.613650   8.204187   8.578620   7.180176
    31  H    6.341726   7.565201   9.189223   8.916651   7.429946
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.230711   0.000000
    28  H    5.404189   5.770114   0.000000
    29  H    6.133259   3.937351   4.475216   0.000000
    30  H    6.268976   8.214966   6.571109   9.418040   0.000000
    31  H    7.971697   9.504027   6.548740   9.777304   2.380884
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.871447   -0.361933    1.420715
      2          8           0       -1.746796    2.687094    0.308190
      3          8           0       -3.747438    1.438597   -0.723967
      4          8           0       -3.645611   -2.006922   -1.275843
      5          8           0        4.720051   -1.423829   -0.524621
      6          7           0        0.359434   -0.192244    0.684725
      7          7           0        1.808826   -1.973013    0.460917
      8          7           0        1.942362    1.653044   -0.012683
      9          7           0        4.137708    0.790706   -0.579818
     10          6           0       -1.417194    1.406763   -0.159563
     11          6           0       -0.840499    0.546448    1.015359
     12          6           0       -2.624227    0.583183   -0.666787
     13          6           0       -2.839452   -0.528570    0.375945
     14          6           0       -2.705991   -1.931758   -0.214810
     15          6           0        1.575385    0.334259    0.244792
     16          6           0        0.561483   -1.590364    0.793236
     17          6           0        2.464957   -0.795203    0.105081
     18          6           0        3.832883   -0.579004   -0.341507
     19          6           0        3.198789    1.792829   -0.404157
     20          1           0       -0.663041    1.587954   -0.972879
     21          1           0       -0.629662    1.195066    1.919431
     22          1           0       -2.410836    0.144413   -1.677158
     23          1           0       -3.844741   -0.421601    0.874579
     24          1           0       -2.914435   -2.693645    0.581029
     25          1           0       -1.675771   -2.105116   -0.623543
     26          1           0       -2.558753    2.628490    0.829215
     27          1           0       -4.437762    0.951997   -1.194689
     28          1           0       -0.244150   -2.244494    1.148445
     29          1           0       -3.864979   -2.938653   -1.388344
     30          1           0        3.538294    2.831317   -0.614718
     31          1           0        5.060638    1.019275   -0.874682
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7306172      0.2306541      0.1933432
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       866.5775153483 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.210900368584     A.U. after   14 cycles
             Convg  =    0.9284D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000040343   -0.000380448   -0.000155192
      2        8          -0.000625943   -0.000669665   -0.000189303
      3        8          -0.000150255   -0.000523422    0.000286266
      4        8           0.000498701    0.000905697    0.001149975
      5        8           0.000245358    0.000244523   -0.000059642
      6        7           0.000346747    0.001960815   -0.001309303
      7        7          -0.000086497    0.000224261   -0.001756794
      8        7          -0.000225925   -0.000070499   -0.000197377
      9        7          -0.000023086    0.000980807   -0.000105346
     10        6           0.000895145    0.000160367   -0.000783250
     11        6          -0.000254142   -0.000695595    0.001614610
     12        6          -0.001564587   -0.001874924   -0.000240406
     13        6           0.001733445    0.001019453    0.002046113
     14        6           0.000780230   -0.000246679   -0.000929690
     15        6          -0.000765407    0.000010961    0.000141200
     16        6          -0.000153872   -0.001598980    0.002034277
     17        6           0.000616036    0.000246796    0.000706503
     18        6          -0.000941628   -0.001021963    0.000328004
     19        6           0.000655002   -0.000489373    0.000333741
     20        1           0.000475657    0.000347971   -0.000083285
     21        1           0.000032513    0.000275969   -0.000066599
     22        1          -0.000146305    0.000248825   -0.000527198
     23        1          -0.001364085   -0.000272820   -0.000071263
     24        1           0.000507124    0.000129543   -0.000400803
     25        1          -0.000988228   -0.000528922   -0.000375533
     26        1           0.001253817    0.001292112   -0.000874078
     27        1          -0.000277823   -0.000323833    0.000298636
     28        1          -0.000242965    0.000408825   -0.000002745
     29        1          -0.000158716    0.000251310   -0.000594839
     30        1          -0.000118512    0.000143872   -0.000128643
     31        1           0.000088546   -0.000154982   -0.000088037
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002046113 RMS     0.000768337

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002850446 RMS     0.000558989
 Search for a local minimum.
 Step number  25 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   24   25
 DE= -6.94D-04 DEPred=-5.67D-04 R= 1.22D+00
 SS=  1.41D+00  RLast= 1.48D+00 DXNew= 3.2790D+00 4.4529D+00
 Trust test= 1.22D+00 RLast= 1.48D+00 DXMaxT set to 3.00D+00
     Eigenvalues ---    0.00062   0.00089   0.00225   0.00436   0.00818
     Eigenvalues ---    0.01238   0.01326   0.01465   0.01653   0.01685
     Eigenvalues ---    0.01994   0.02038   0.02118   0.02314   0.02376
     Eigenvalues ---    0.02458   0.02707   0.03327   0.03352   0.04151
     Eigenvalues ---    0.04473   0.05098   0.05272   0.05607   0.05925
     Eigenvalues ---    0.06147   0.06231   0.06418   0.07293   0.07423
     Eigenvalues ---    0.07768   0.08654   0.11037   0.11530   0.13389
     Eigenvalues ---    0.14331   0.15011   0.15951   0.16018   0.16037
     Eigenvalues ---    0.16232   0.17671   0.18334   0.18804   0.21427
     Eigenvalues ---    0.22378   0.22655   0.23991   0.24343   0.24556
     Eigenvalues ---    0.24953   0.25362   0.26080   0.27382   0.28858
     Eigenvalues ---    0.31809   0.32448   0.33581   0.33977   0.34199
     Eigenvalues ---    0.34323   0.34632   0.34728   0.35115   0.35995
     Eigenvalues ---    0.37531   0.38321   0.39360   0.40999   0.41495
     Eigenvalues ---    0.42860   0.43973   0.44181   0.45544   0.46971
     Eigenvalues ---    0.47759   0.50201   0.52531   0.52760   0.52934
     Eigenvalues ---    0.53668   0.55293   0.58751   0.60974   0.64584
     Eigenvalues ---    0.85367   0.985311000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-1.30912106D-04.
 DIIS coeffs:      0.48559      0.00056      0.02069      0.28117      0.21199
 Iteration  1 RMS(Cart)=  0.11556985 RMS(Int)=  0.06061325
 Iteration  2 RMS(Cart)=  0.06735201 RMS(Int)=  0.01629883
 Iteration  3 RMS(Cart)=  0.02404367 RMS(Int)=  0.00069552
 Iteration  4 RMS(Cart)=  0.00086207 RMS(Int)=  0.00007219
 Iteration  5 RMS(Cart)=  0.00000082 RMS(Int)=  0.00007219
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70721   0.00008  -0.00080  -0.00008  -0.00072   2.70649
    R2        2.70986   0.00041   0.00163  -0.00055   0.00109   2.71095
    R3        2.65012  -0.00085   0.00157  -0.00071   0.00087   2.65099
    R4        1.82647   0.00060   0.00078   0.00101   0.00180   1.82827
    R5        2.67021   0.00023   0.00157   0.00131   0.00288   2.67309
    R6        1.82719  -0.00050  -0.00120  -0.00056  -0.00176   1.82543
    R7        2.68203  -0.00020  -0.00159   0.00020  -0.00138   2.68065
    R8        1.82131   0.00028   0.00017   0.00019   0.00035   1.82166
    R9        2.34077   0.00002   0.00016  -0.00010   0.00006   2.34082
   R10        2.73510   0.00100   0.00182   0.00099   0.00281   2.73791
   R11        2.63837   0.00047   0.00161   0.00036   0.00197   2.64034
   R12        2.67737  -0.00065  -0.00076   0.00015  -0.00061   2.67676
   R13        2.54428   0.00051   0.00066  -0.00005   0.00061   2.54489
   R14        2.63504  -0.00036  -0.00059  -0.00003  -0.00062   2.63443
   R15        2.63219   0.00010   0.00032   0.00019   0.00050   2.63269
   R16        2.50087  -0.00032  -0.00079  -0.00026  -0.00105   2.49982
   R17        2.68967  -0.00057  -0.00169  -0.00062  -0.00230   2.68737
   R18        2.61621   0.00038   0.00084   0.00026   0.00111   2.61732
   R19        1.88119  -0.00003  -0.00023  -0.00001  -0.00024   1.88095
   R20        2.95980   0.00118   0.00027   0.00158   0.00196   2.96176
   R21        2.92297  -0.00221  -0.00024  -0.00203  -0.00237   2.92059
   R22        2.12379  -0.00031  -0.00040  -0.00067  -0.00107   2.12272
   R23        2.14007  -0.00021  -0.00062  -0.00008  -0.00069   2.13938
   R24        2.90896   0.00151   0.00206   0.00316   0.00506   2.91402
   R25        2.12029   0.00060   0.00108   0.00051   0.00159   2.12188
   R26        2.88809   0.00093   0.00208   0.00309   0.00516   2.89326
   R27        2.13019  -0.00119  -0.00074  -0.00137  -0.00211   2.12808
   R28        2.11892  -0.00008   0.00083   0.00010   0.00092   2.11984
   R29        2.11992   0.00093   0.00177   0.00136   0.00313   2.12305
   R30        2.72968  -0.00032  -0.00031  -0.00052  -0.00083   2.72886
   R31        2.07277   0.00004   0.00012   0.00026   0.00038   2.07314
   R32        2.74980   0.00035   0.00115   0.00032   0.00147   2.75127
   R33        2.10266  -0.00007  -0.00009  -0.00011  -0.00021   2.10245
    A1        1.93191   0.00024   0.00517  -0.00048   0.00442   1.93633
    A2        1.89852  -0.00285  -0.00025  -0.00357  -0.00381   1.89470
    A3        1.85726   0.00027   0.00484   0.00151   0.00635   1.86361
    A4        1.86413   0.00047   0.00205   0.00173   0.00378   1.86791
    A5        2.21624  -0.00070   0.00562   0.00271   0.00838   2.22463
    A6        2.21978   0.00079  -0.00854  -0.00320  -0.01169   2.20809
    A7        1.84633  -0.00010  -0.00077  -0.00017  -0.00097   1.84537
    A8        1.83264  -0.00004  -0.00057  -0.00012  -0.00077   1.83187
    A9        1.98757  -0.00004   0.00100   0.00018   0.00117   1.98874
   A10        2.12951   0.00002  -0.00055   0.00002  -0.00053   2.12898
   A11        2.05908   0.00015   0.00162   0.00044   0.00205   2.06113
   A12        2.09457  -0.00017  -0.00107  -0.00045  -0.00152   2.09305
   A13        1.91538   0.00064  -0.00723   0.00267  -0.00448   1.91090
   A14        1.99553  -0.00185  -0.00023  -0.00111  -0.00129   1.99424
   A15        1.82544   0.00058   0.00977  -0.00352   0.00617   1.83161
   A16        1.81404   0.00074   0.00375   0.00320   0.00672   1.82076
   A17        1.96530  -0.00030   0.00172   0.00040   0.00220   1.96750
   A18        1.95215   0.00014  -0.00820  -0.00149  -0.00959   1.94256
   A19        1.91520   0.00041  -0.00441  -0.00234  -0.00676   1.90845
   A20        1.87085  -0.00049   0.00118  -0.00096   0.00018   1.87103
   A21        1.84550   0.00002  -0.00083   0.00031  -0.00049   1.84501
   A22        1.99790   0.00000   0.00330   0.00141   0.00474   2.00264
   A23        1.89688  -0.00026   0.00061   0.00053   0.00112   1.89800
   A24        1.93136   0.00033  -0.00026   0.00091   0.00063   1.93200
   A25        1.88730  -0.00105  -0.00611  -0.00223  -0.00818   1.87912
   A26        1.93210   0.00060   0.00826  -0.00043   0.00798   1.94008
   A27        1.92995   0.00032  -0.00810  -0.00203  -0.01019   1.91976
   A28        1.84577   0.00008   0.00294   0.00037   0.00282   1.84860
   A29        1.93382   0.00032  -0.00237   0.00208  -0.00012   1.93371
   A30        1.93280  -0.00029   0.00548   0.00227   0.00785   1.94065
   A31        1.89148  -0.00035  -0.00454  -0.00195  -0.00678   1.88470
   A32        1.90643   0.00100   0.00257   0.00145   0.00412   1.91054
   A33        1.84284  -0.00054  -0.00533  -0.00484  -0.01008   1.83276
   A34        1.97039  -0.00109   0.00159   0.00039   0.00209   1.97248
   A35        1.93456   0.00051   0.00334   0.00195   0.00533   1.93988
   A36        1.91345   0.00052   0.00180   0.00259   0.00431   1.91776
   A37        1.85437   0.00153   0.00408   0.00273   0.00682   1.86118
   A38        1.95148  -0.00119  -0.00285  -0.00529  -0.00814   1.94333
   A39        1.90437   0.00007  -0.00462   0.00024  -0.00438   1.89999
   A40        1.91056   0.00039   0.00252   0.00164   0.00417   1.91473
   A41        1.94219  -0.00131  -0.00097  -0.00034  -0.00131   1.94088
   A42        1.90109   0.00047   0.00174   0.00096   0.00270   1.90378
   A43        2.27148  -0.00012   0.00138   0.00039   0.00179   2.27328
   A44        1.84623   0.00003  -0.00013  -0.00004  -0.00021   1.84602
   A45        2.16540   0.00009  -0.00121  -0.00032  -0.00152   2.16387
   A46        1.97542   0.00005   0.00080   0.00014   0.00082   1.97625
   A47        2.10431   0.00048   0.00313   0.00100   0.00409   2.10840
   A48        2.20298  -0.00051  -0.00369  -0.00072  -0.00445   2.19853
   A49        1.92409   0.00006   0.00056   0.00035   0.00088   1.92497
   A50        2.27334   0.00003  -0.00077  -0.00059  -0.00134   2.27201
   A51        2.08569  -0.00009   0.00021   0.00029   0.00050   2.08619
   A52        2.06941   0.00036   0.00153   0.00076   0.00227   2.07168
   A53        2.23614  -0.00039  -0.00210  -0.00066  -0.00277   2.23338
   A54        1.97763   0.00003   0.00056  -0.00007   0.00048   1.97810
   A55        2.22049  -0.00001   0.00001  -0.00006  -0.00005   2.22045
   A56        2.03112   0.00021   0.00125   0.00080   0.00205   2.03317
   A57        2.03157  -0.00020  -0.00126  -0.00074  -0.00201   2.02956
    D1       -1.81699  -0.00061  -0.02014   0.00946  -0.01064  -1.82763
    D2        0.36231  -0.00067  -0.01808   0.00911  -0.00891   0.35340
    D3        2.42340  -0.00052  -0.01822   0.00984  -0.00834   2.41506
    D4       -0.24359   0.00033  -0.00973  -0.03101  -0.04074  -0.28433
    D5        1.90961  -0.00061  -0.00907  -0.03086  -0.03992   1.86969
    D6       -2.31718   0.00020  -0.00859  -0.02973  -0.03830  -2.35548
    D7       -1.30148  -0.00061  -0.10627   0.03071  -0.07543  -1.37691
    D8        0.72846  -0.00038  -0.10659   0.03588  -0.07081   0.65764
    D9        2.86946  -0.00091  -0.11009   0.03088  -0.07924   2.79022
   D10        2.96112   0.00006   0.13779   0.00107   0.13906   3.10018
   D11       -1.30767  -0.00013   0.14224   0.00000   0.14203  -1.16563
   D12        0.84102   0.00014   0.14926   0.00118   0.15045   0.99147
   D13       -2.70265  -0.00079   0.01212  -0.00389   0.00824  -2.69441
   D14       -0.61917  -0.00002   0.01612  -0.00316   0.01295  -0.60622
   D15        1.48493  -0.00014   0.01345  -0.00517   0.00828   1.49321
   D16        3.13762  -0.00018  -0.04962  -0.02379  -0.07342   3.06420
   D17        1.03367   0.00014  -0.05012  -0.02177  -0.07188   0.96179
   D18       -1.13524  -0.00008  -0.05265  -0.02439  -0.07703  -1.21227
   D19       -0.05387  -0.00051  -0.10378  -0.04385  -0.14765  -0.20152
   D20       -2.15783  -0.00018  -0.10428  -0.04184  -0.14611  -2.30393
   D21        1.95645  -0.00041  -0.10680  -0.04446  -0.15126   1.80519
   D22       -0.02608  -0.00008  -0.04204  -0.01240  -0.05441  -0.08049
   D23        3.10234   0.00004  -0.03671  -0.01018  -0.04687   3.05548
   D24       -3.12636   0.00017   0.00354   0.00431   0.00784  -3.11851
   D25        0.00207   0.00028   0.00886   0.00653   0.01539   0.01745
   D26       -3.09544  -0.00036   0.03041   0.00097   0.03139  -3.06405
   D27        0.01488   0.00018   0.04341   0.01473   0.05816   0.07304
   D28        0.00473  -0.00065  -0.01387  -0.01560  -0.02947  -0.02474
   D29        3.11505  -0.00012  -0.00087  -0.00184  -0.00270   3.11235
   D30       -0.00950   0.00072   0.01249   0.01758   0.03006   0.02056
   D31       -3.11772   0.00013  -0.00142   0.00286   0.00147  -3.11626
   D32        0.01060  -0.00051  -0.00632  -0.01282  -0.01914  -0.00853
   D33        3.14046  -0.00035  -0.00584  -0.00791  -0.01375   3.12672
   D34        3.12619   0.00011   0.00475   0.00392   0.00868   3.13487
   D35       -0.00010  -0.00002  -0.00143   0.00134  -0.00009  -0.00019
   D36        0.00610   0.00000   0.00015  -0.00123  -0.00108   0.00502
   D37       -3.13461  -0.00011  -0.00028  -0.00320  -0.00349  -3.13810
   D38        3.13615  -0.00013   0.00192  -0.00533  -0.00343   3.13271
   D39       -0.00813   0.00011   0.00120   0.00443   0.00564  -0.00249
   D40       -0.01368  -0.00008   0.00185  -0.00444  -0.00260  -0.01628
   D41        3.12523   0.00016   0.00114   0.00532   0.00646   3.13170
   D42       -0.00177  -0.00004  -0.00011  -0.00185  -0.00196  -0.00373
   D43        3.13894   0.00006   0.00032   0.00012   0.00044   3.13939
   D44       -3.13496  -0.00010  -0.00005  -0.00276  -0.00282  -3.13779
   D45        0.00575   0.00001   0.00038  -0.00079  -0.00042   0.00533
   D46        1.81286  -0.00095   0.03656   0.01766   0.05423   1.86709
   D47       -2.34196  -0.00078   0.03393   0.01489   0.04881  -2.29316
   D48       -0.19151  -0.00086   0.03702   0.01737   0.05438  -0.13713
   D49       -0.32857   0.00047   0.03844   0.01569   0.05419  -0.27437
   D50        1.79979   0.00064   0.03582   0.01292   0.04877   1.84857
   D51       -2.33294   0.00056   0.03890   0.01540   0.05435  -2.27859
   D52       -2.44468  -0.00001   0.04505   0.01524   0.06033  -2.38435
   D53       -0.31632   0.00017   0.04243   0.01247   0.05491  -0.26141
   D54        1.83413   0.00008   0.04551   0.01495   0.06049   1.89462
   D55        0.16393  -0.00031  -0.02776  -0.03871  -0.06646   0.09747
   D56       -1.90625  -0.00052  -0.03585  -0.03729  -0.07314  -1.97939
   D57        2.28163  -0.00039  -0.04291  -0.04137  -0.08423   2.19740
   D58        2.25168  -0.00003  -0.03427  -0.03392  -0.06821   2.18346
   D59        0.18150  -0.00024  -0.04235  -0.03250  -0.07488   0.10661
   D60       -1.91381  -0.00012  -0.04941  -0.03658  -0.08598  -1.99979
   D61       -1.90663   0.00014  -0.03430  -0.03224  -0.06658  -1.97321
   D62        2.30638  -0.00007  -0.04238  -0.03082  -0.07325   2.23312
   D63        0.21107   0.00006  -0.04945  -0.03490  -0.08435   0.12672
   D64       -2.01850   0.00083   0.03462   0.04213   0.07677  -1.94172
   D65        2.15054   0.00052   0.03352   0.04141   0.07496   2.22549
   D66       -0.00386   0.00025   0.02741   0.03625   0.06365   0.05978
   D67        0.02167  -0.00007   0.03330   0.03948   0.07276   0.09443
   D68       -2.09248  -0.00038   0.03220   0.03877   0.07095  -2.02154
   D69        2.03630  -0.00064   0.02609   0.03360   0.05964   2.09594
   D70        2.11765   0.00021   0.03528   0.04344   0.07868   2.19633
   D71        0.00350  -0.00011   0.03418   0.04272   0.07686   0.08036
   D72       -2.15091  -0.00037   0.02807   0.03756   0.06555  -2.08536
   D73       -3.09677  -0.00016  -0.48354   0.01612  -0.46730   2.71911
   D74        1.07638   0.00014  -0.48394   0.01994  -0.46389   0.61249
   D75       -1.02590   0.00014  -0.48717   0.01788  -0.46918  -1.49508
   D76       -0.99113  -0.00063  -0.48647   0.01491  -0.47167  -1.46279
   D77       -3.10116  -0.00032  -0.48687   0.01872  -0.46825   2.71377
   D78        1.07974  -0.00033  -0.49010   0.01666  -0.47354   0.60620
   D79        1.17491  -0.00036  -0.47959   0.01967  -0.45992   0.71499
   D80       -0.93512  -0.00005  -0.47999   0.02349  -0.45650  -1.39163
   D81       -3.03740  -0.00006  -0.48321   0.02143  -0.46180   2.78399
   D82       -0.00796   0.00013  -0.00185   0.00373   0.00188  -0.00609
   D83       -3.13927  -0.00001  -0.00227  -0.00057  -0.00284   3.14107
   D84        3.12148   0.00024   0.00306   0.00578   0.00885   3.13033
   D85       -0.00983   0.00009   0.00265   0.00148   0.00413  -0.00570
   D86        0.02275  -0.00005  -0.00364   0.00144  -0.00221   0.02054
   D87       -3.11585  -0.00031  -0.00285  -0.00946  -0.01231  -3.12816
   D88       -3.13149   0.00013  -0.00312   0.00673   0.00360  -3.12789
   D89        0.01309  -0.00012  -0.00233  -0.00417  -0.00650   0.00660
         Item               Value     Threshold  Converged?
 Maximum Force            0.002850     0.000450     NO 
 RMS     Force            0.000559     0.000300     NO 
 Maximum Displacement     1.083357     0.001800     NO 
 RMS     Displacement     0.171479     0.001200     NO 
 Predicted change in Energy=-2.098164D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.178604    0.280400    1.283138
      2          8           0        1.780700   -2.844675    0.389381
      3          8           0        3.913354   -1.851906   -0.608592
      4          8           0        4.300738    1.864221   -1.135900
      5          8           0       -4.379410    1.652242   -0.543091
      6          7           0       -0.072868    0.200702    0.612546
      7          7           0       -1.450546    2.045025    0.453518
      8          7           0       -1.731295   -1.552760   -0.151295
      9          7           0       -3.888674   -0.580975   -0.686256
     10          6           0        1.583242   -1.566934   -0.155005
     11          6           0        1.087243   -0.591519    0.967031
     12          6           0        2.868533   -0.902590   -0.698398
     13          6           0        3.137437    0.309262    0.216462
     14          6           0        3.041332    1.648160   -0.519892
     15          6           0       -1.310984   -0.261216    0.158790
     16          6           0       -0.225624    1.597724    0.789785
     17          6           0       -2.154215    0.907055    0.061944
     18          6           0       -3.530594    0.763101   -0.390300
     19          6           0       -2.990556   -1.626464   -0.549733
     20          1           0        0.823841   -1.713352   -0.969658
     21          1           0        0.862563   -1.159439    1.920266
     22          1           0        2.731166   -0.582684   -1.765910
     23          1           0        4.139561    0.221702    0.722671
     24          1           0        2.798353    2.464651    0.209955
     25          1           0        2.248335    1.618526   -1.315168
     26          1           0        2.626585   -2.851990    0.858891
     27          1           0        4.700051   -1.437208   -0.985740
     28          1           0        0.601557    2.209450    1.170711
     29          1           0        4.403850    2.816912   -1.240830
     30          1           0       -3.371747   -2.639987   -0.805228
     31          1           0       -4.817931   -0.761634   -0.993794
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.274634   0.000000
     3  O    3.336874   2.555338   0.000000
     4  O    3.586599   5.554348   3.773291   0.000000
     5  O    6.944394   7.683666   9.002959   8.702949   0.000000
     6  N    2.350569   3.572092   4.646971   4.995277   4.689218
     7  N    4.119818   5.861249   6.714579   5.969607   3.118613
     8  N    4.550317   3.780937   5.671038   7.002188   4.175890
     9  N    6.436795   6.198640   7.905247   8.558483   2.290977
    10  C    2.415648   1.402843   2.390894   4.485507   6.787261
    11  C    1.432214   2.427195   3.472472   4.558457   6.099117
    12  C    2.408725   2.477567   1.414537   3.146087   7.686609
    13  C    1.434571   3.437726   2.439960   2.366443   7.673559
    14  C    2.421980   4.754107   3.608150   1.418538   7.420779
    15  C    3.706040   4.035585   5.514787   6.138822   3.683639
    16  C    2.785507   4.890866   5.566555   4.926179   4.362736
    17  C    4.545034   5.446674   6.699020   6.634562   2.423399
    18  C    5.968948   6.467905   7.892925   7.943434   1.238711
    19  C    5.806528   5.013069   6.907840   8.105026   3.560741
    20  H    3.299321   2.010587   3.113624   4.991541   6.211522
    21  H    2.052080   2.454915   4.022681   5.504882   6.438319
    22  H    3.216665   3.265773   2.085156   2.974527   7.553176
    23  H    2.040324   3.883037   2.474527   2.485586   8.730490
    24  H    2.511326   5.408951   4.532760   2.104520   7.262738
    25  H    2.923463   4.800452   3.913494   2.074816   6.672648
    26  H    3.192576   0.967478   2.193046   5.387451   8.446160
    27  H    3.802063   3.520587   0.965975   3.328879   9.600898
    28  H    2.494183   5.248337   5.534305   4.373051   5.296945
    29  H    4.213790   6.449192   4.736895   0.963982   8.887572
    30  H    6.610320   5.293080   7.330241   8.903048   4.416711
    31  H    7.431134   7.056498   8.807520   9.490281   2.494441
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.307556   0.000000
     8  N    2.531494   3.659054   0.000000
     9  N    4.105883   3.760243   2.425867   0.000000
    10  C    2.540939   4.756093   3.314569   5.585356   0.000000
    11  C    1.448838   3.695327   3.181005   5.243397   1.567295
    12  C    3.404067   5.354418   4.677655   6.764867   1.545510
    13  C    3.236469   4.911076   5.225603   7.139584   2.464472
    14  C    3.616047   4.613242   5.758448   7.281600   3.549084
    15  C    1.397209   2.329183   1.393161   2.731452   3.190597
    16  C    1.416481   1.346696   3.616383   4.510361   3.765592
    17  C    2.265856   1.394079   2.504999   2.404658   4.487346
    18  C    3.643880   2.584948   2.942416   1.422094   5.624566
    19  C    3.633501   4.105847   1.322847   1.385028   4.591185
    20  H    2.640276   4.617756   2.687793   4.854935   1.123293
    21  H    2.105978   4.215497   3.342778   5.450029   2.234319
    22  H    3.759435   5.414557   4.843716   6.707304   2.209410
    23  H    4.213921   5.886107   6.195118   8.190355   3.241034
    24  H    3.678512   4.276512   6.065295   7.402388   4.226508
    25  H    3.333810   4.122120   5.220068   6.549520   3.454777
    26  H    4.082483   6.384989   4.658282   7.070614   1.941113
    27  H    5.293206   7.212993   6.486283   8.636493   3.228227
    28  H    2.191225   2.180030   4.619970   5.603300   4.120959
    29  H    5.506411   6.143336   7.610593   8.978816   5.324749
    30  H    4.578450   5.217739   2.073831   2.126241   5.111374
    31  H    5.101180   4.616419   3.295907   0.995358   6.505927
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.458336   0.000000
    13  C    2.361791   1.542033   0.000000
    14  C    3.323488   2.562821   1.531046   0.000000
    15  C    2.552224   4.314452   4.485223   4.800936   0.000000
    16  C    2.558871   4.247360   3.646781   3.520057   2.243172
    17  C    3.684014   5.392674   5.327553   5.280292   1.444049
    18  C    5.000177   6.619537   6.710944   6.632521   2.505473
    19  C    4.472151   5.905507   6.471970   6.863507   2.277470
    20  H    2.253587   2.216231   3.294021   4.052075   2.817724
    21  H    1.132109   3.308669   3.199232   4.310919   2.938351
    22  H    3.189283   1.122849   2.211430   2.573990   4.488517
    23  H    3.168231   2.213365   1.126129   2.187430   5.500874
    24  H    3.583467   3.488315   2.181908   1.121773   4.931493
    25  H    3.382435   2.668535   2.202400   1.123471   4.286576
    26  H    2.736968   2.506761   3.266068   4.724871   4.765155
    27  H    4.192957   1.929467   2.633858   3.533816   6.231007
    28  H    2.850054   4.279900   3.309380   3.020876   3.284203
    29  H    5.243275   4.060311   3.164776   1.934473   6.640266
    30  H    5.217252   6.478507   7.218823   7.719923   3.291599
    31  H    6.224536   7.693429   8.117846   8.234058   3.725257
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.173991   0.000000
    18  C    3.607218   1.455907   0.000000
    19  C    4.453599   2.737213   2.455012   0.000000
    20  H    3.893615   4.098726   5.042775   3.838426   0.000000
    21  H    3.172394   4.101793   5.323035   4.600601   2.942784
    22  H    4.475305   5.424695   6.550807   5.941941   2.355911
    23  H    4.577421   6.365366   7.769369   7.474845   4.195523
    24  H    3.198781   5.193836   6.581120   7.129223   4.769265
    25  H    3.248343   4.667448   5.914656   6.209817   3.640051
    26  H    5.285814   6.133644   7.248463   5.919325   2.808910
    27  H    6.051907   7.319438   8.540458   7.705281   3.886067
    28  H    1.097061   3.243436   4.647941   5.529688   4.474256
    29  H    5.200177   6.953631   8.239960   8.654389   5.780423
    30  H    5.513651   3.849140   3.431969   1.112570   4.299843
    31  H    5.462326   3.315794   2.084769   2.069884   5.721533
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.172795   0.000000
    23  H    3.752399   2.970463   0.000000
    24  H    4.450446   3.632466   2.663182   0.000000
    25  H    4.483914   2.298177   3.111373   1.828783   0.000000
    26  H    2.665150   3.471350   3.428591   5.358852   4.985491
    27  H    4.821654   2.283722   2.446386   4.502294   3.931532
    28  H    3.461123   4.577662   4.082812   2.411242   3.039846
    29  H    6.192302   3.825027   3.265012   2.192370   2.467367
    30  H    5.248782   6.511602   8.181900   8.072054   7.069675
    31  H    6.396718   7.590589   9.173323   8.358571   7.463280
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.115050   0.000000
    28  H    5.460417   5.894578   0.000000
    29  H    6.301107   4.272042   4.543343   0.000000
    30  H    6.228501   8.162916   6.573319   9.509333   0.000000
    31  H    7.951279   9.541931   6.548532   9.894860   2.378069
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.882387   -0.440849    1.325776
      2          8           0       -1.677133    2.699324    0.420010
      3          8           0       -3.737143    1.569846   -0.585171
      4          8           0       -3.886411   -2.165495   -1.097686
      5          8           0        4.759527   -1.403990   -0.458023
      6          7           0        0.363424   -0.222121    0.667246
      7          7           0        1.855536   -1.976532    0.524208
      8          7           0        1.912396    1.629229   -0.095418
      9          7           0        4.129809    0.793210   -0.614053
     10          6           0       -1.396364    1.434308   -0.117458
     11          6           0       -0.846357    0.496834    1.011723
     12          6           0       -2.634048    0.687949   -0.664897
     13          6           0       -2.831304   -0.534602    0.253974
     14          6           0       -2.646719   -1.867849   -0.475737
     15          6           0        1.572560    0.315059    0.218221
     16          6           0        0.602925   -1.605971    0.851680
     17          6           0        2.488315   -0.798099    0.131342
     18          6           0        3.855474   -0.569521   -0.313960
     19          6           0        3.166789    1.780537   -0.487242
     20          1           0       -0.643004    1.624912   -0.928572
     21          1           0       -0.663449    1.081788    1.963586
     22          1           0       -2.470610    0.372868   -1.730168
     23          1           0       -3.839867   -0.508298    0.754250
     24          1           0       -2.356974   -2.664321    0.259147
     25          1           0       -1.852578   -1.791597   -1.266757
     26          1           0       -2.524499    2.655244    0.884813
     27          1           0       -4.493935    1.104777   -0.964757
     28          1           0       -0.186234   -2.267047    1.230823
     29          1           0       -3.928646   -3.123224   -1.198845
     30          1           0        3.484796    2.815003   -0.745243
     31          1           0        5.047592    1.030827   -0.917285
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7226324      0.2288964      0.1902459
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       864.4159002754 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.210515989880     A.U. after   14 cycles
             Convg  =    0.7544D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000071089    0.000014995   -0.000248438
      2        8          -0.000007433   -0.000139919   -0.000382849
      3        8          -0.000475176    0.000002876    0.000665325
      4        8           0.000158562   -0.001066324    0.000522776
      5        8          -0.000133609    0.000059606    0.000283762
      6        7          -0.000187511    0.000351043    0.000262270
      7        7          -0.000482877   -0.000224187    0.001093988
      8        7           0.000097510    0.000017321    0.000021220
      9        7          -0.000057072    0.000075000    0.000209482
     10        6          -0.000173943    0.000066347    0.000024374
     11        6          -0.000092299    0.000232460    0.000009945
     12        6           0.000648478    0.000475726   -0.000180963
     13        6           0.000165510    0.000204336   -0.000417619
     14        6          -0.000218922   -0.000384732   -0.000449804
     15        6          -0.000043867   -0.000186813    0.000219453
     16        6           0.000443624   -0.000190099   -0.000985067
     17        6           0.000288519    0.000239836   -0.000488499
     18        6           0.000123667   -0.000005168   -0.000785797
     19        6           0.000116760   -0.000112294   -0.000012183
     20        1           0.000010991   -0.000061635    0.000108074
     21        1           0.000038493   -0.000028024    0.000017372
     22        1           0.000031548    0.000330836    0.000235710
     23        1           0.000060698    0.000190605   -0.000350874
     24        1           0.000132809   -0.000291825    0.000507204
     25        1          -0.000184711    0.000151410    0.000593840
     26        1           0.000229986    0.000222458    0.000100743
     27        1           0.000005186    0.000054626   -0.000176252
     28        1           0.000057769   -0.000071419   -0.000218291
     29        1          -0.000412177    0.000066163   -0.000221181
     30        1          -0.000003610    0.000008049    0.000046867
     31        1          -0.000065815   -0.000001252   -0.000004589
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001093988 RMS     0.000319698

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001759226 RMS     0.000260785
 Search for a local minimum.
 Step number  26 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   24   25   26
 DE=  3.84D-04 DEPred=-2.10D-04 R=-1.83D+00
 Trust test=-1.83D+00 RLast= 1.50D+00 DXMaxT set to 1.50D+00
     Eigenvalues ---    0.00070   0.00090   0.00276   0.00366   0.00827
     Eigenvalues ---    0.01226   0.01339   0.01449   0.01650   0.01684
     Eigenvalues ---    0.01991   0.02040   0.02119   0.02322   0.02370
     Eigenvalues ---    0.02458   0.02846   0.03329   0.03434   0.04107
     Eigenvalues ---    0.04410   0.05108   0.05333   0.05575   0.05899
     Eigenvalues ---    0.06140   0.06247   0.06482   0.07175   0.07371
     Eigenvalues ---    0.07766   0.08690   0.11075   0.11478   0.13328
     Eigenvalues ---    0.14345   0.15098   0.15977   0.16007   0.16038
     Eigenvalues ---    0.16281   0.17454   0.18401   0.18789   0.21507
     Eigenvalues ---    0.22356   0.22771   0.24083   0.24479   0.24548
     Eigenvalues ---    0.24837   0.25435   0.26411   0.27338   0.28887
     Eigenvalues ---    0.31612   0.32744   0.33559   0.34037   0.34143
     Eigenvalues ---    0.34264   0.34468   0.34706   0.34996   0.35942
     Eigenvalues ---    0.37064   0.38108   0.39341   0.41045   0.41587
     Eigenvalues ---    0.42891   0.43981   0.44052   0.45524   0.47098
     Eigenvalues ---    0.47748   0.49925   0.52455   0.52740   0.52933
     Eigenvalues ---    0.53666   0.55094   0.58677   0.60567   0.64553
     Eigenvalues ---    0.85412   0.985311000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-4.60872243D-05.
 DIIS coeffs:      0.48662      0.49847     -0.22402      0.00404      0.23489
 Iteration  1 RMS(Cart)=  0.06310030 RMS(Int)=  0.00406735
 Iteration  2 RMS(Cart)=  0.00542317 RMS(Int)=  0.00005255
 Iteration  3 RMS(Cart)=  0.00002801 RMS(Int)=  0.00005001
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70649  -0.00003   0.00039  -0.00023   0.00009   2.70658
    R2        2.71095  -0.00033  -0.00043  -0.00024  -0.00078   2.71016
    R3        2.65099  -0.00015  -0.00027   0.00063   0.00036   2.65135
    R4        1.82827   0.00025  -0.00059   0.00063   0.00005   1.82832
    R5        2.67309  -0.00035  -0.00081   0.00005  -0.00076   2.67233
    R6        1.82543   0.00010   0.00039  -0.00026   0.00012   1.82555
    R7        2.68065  -0.00051   0.00036  -0.00070  -0.00034   2.68031
    R8        1.82166   0.00005  -0.00025   0.00041   0.00016   1.82183
    R9        2.34082   0.00010  -0.00005   0.00008   0.00002   2.34085
   R10        2.73791  -0.00006  -0.00094   0.00095   0.00000   2.73791
   R11        2.64034  -0.00011  -0.00077   0.00040  -0.00040   2.63994
   R12        2.67676  -0.00042   0.00119  -0.00198  -0.00082   2.67594
   R13        2.54489   0.00012  -0.00051   0.00067   0.00017   2.54506
   R14        2.63443  -0.00007   0.00053  -0.00056   0.00002   2.63444
   R15        2.63269  -0.00008  -0.00005   0.00006   0.00000   2.63270
   R16        2.49982  -0.00001   0.00035  -0.00024   0.00011   2.49993
   R17        2.68737   0.00001   0.00086  -0.00064   0.00023   2.68759
   R18        2.61732   0.00017  -0.00063   0.00086   0.00022   2.61755
   R19        1.88095   0.00006  -0.00004   0.00015   0.00011   1.88106
   R20        2.96176  -0.00009  -0.00099   0.00149   0.00059   2.96235
   R21        2.92059  -0.00026   0.00084  -0.00216  -0.00122   2.91937
   R22        2.12272  -0.00008   0.00080  -0.00073   0.00007   2.12279
   R23        2.13938   0.00002   0.00003  -0.00021  -0.00017   2.13920
   R24        2.91402  -0.00101  -0.00135   0.00142   0.00004   2.91406
   R25        2.12188  -0.00013  -0.00068   0.00059  -0.00008   2.12180
   R26        2.89326  -0.00176  -0.00239   0.00036  -0.00203   2.89123
   R27        2.12808  -0.00012   0.00091  -0.00184  -0.00093   2.12714
   R28        2.11984   0.00009  -0.00034  -0.00014  -0.00048   2.11936
   R29        2.12305  -0.00029  -0.00102   0.00090  -0.00012   2.12293
   R30        2.72886   0.00003   0.00033  -0.00053  -0.00018   2.72867
   R31        2.07314  -0.00007   0.00002  -0.00018  -0.00016   2.07299
   R32        2.75127   0.00011  -0.00069   0.00073   0.00004   2.75131
   R33        2.10245  -0.00002   0.00015  -0.00021  -0.00006   2.10240
    A1        1.93633  -0.00019  -0.00192   0.00072  -0.00128   1.93505
    A2        1.89470  -0.00041   0.00158  -0.00158   0.00000   1.89470
    A3        1.86361  -0.00014  -0.00281   0.00095  -0.00186   1.86175
    A4        1.86791  -0.00052  -0.00175   0.00006  -0.00168   1.86623
    A5        2.22463  -0.00027   0.00063  -0.00568  -0.00478   2.21985
    A6        2.20809   0.00017   0.00020   0.00563   0.00609   2.21418
    A7        1.84537   0.00011   0.00013   0.00017   0.00044   1.84580
    A8        1.83187  -0.00003   0.00020  -0.00004   0.00021   1.83208
    A9        1.98874  -0.00005  -0.00009  -0.00051  -0.00061   1.98813
   A10        2.12898   0.00002  -0.00001   0.00030   0.00030   2.12928
   A11        2.06113  -0.00002  -0.00057   0.00029  -0.00028   2.06085
   A12        2.09305   0.00000   0.00057  -0.00058  -0.00001   2.09304
   A13        1.91090   0.00040  -0.00036   0.00083   0.00041   1.91131
   A14        1.99424  -0.00026   0.00074  -0.00041   0.00025   1.99449
   A15        1.83161  -0.00001  -0.00087   0.00087   0.00006   1.83167
   A16        1.82076  -0.00021  -0.00238   0.00136  -0.00077   1.81999
   A17        1.96750  -0.00006  -0.00050  -0.00113  -0.00173   1.96577
   A18        1.94256   0.00016   0.00338  -0.00160   0.00172   1.94428
   A19        1.90845   0.00037   0.00107   0.00167   0.00269   1.91114
   A20        1.87103   0.00000  -0.00047   0.00001  -0.00035   1.87068
   A21        1.84501  -0.00021  -0.00043   0.00087   0.00042   1.84543
   A22        2.00264  -0.00053  -0.00088  -0.00187  -0.00280   1.99984
   A23        1.89800   0.00019   0.00056  -0.00053   0.00005   1.89805
   A24        1.93200   0.00020   0.00018   0.00011   0.00028   1.93228
   A25        1.87912  -0.00023   0.00278  -0.00118   0.00158   1.88070
   A26        1.94008  -0.00010  -0.00173  -0.00145  -0.00327   1.93681
   A27        1.91976   0.00028   0.00218   0.00190   0.00414   1.92391
   A28        1.84860   0.00019  -0.00068  -0.00030  -0.00083   1.84777
   A29        1.93371   0.00001   0.00078   0.00079   0.00154   1.93525
   A30        1.94065  -0.00016  -0.00332   0.00011  -0.00323   1.93741
   A31        1.88470   0.00023   0.00144   0.00039   0.00179   1.88649
   A32        1.91054  -0.00040  -0.00070  -0.00093  -0.00162   1.90893
   A33        1.83276   0.00028   0.00366  -0.00052   0.00313   1.83589
   A34        1.97248   0.00002  -0.00281  -0.00147  -0.00426   1.96822
   A35        1.93988  -0.00014  -0.00033   0.00003  -0.00029   1.93960
   A36        1.91776   0.00003  -0.00078   0.00251   0.00174   1.91950
   A37        1.86118  -0.00104  -0.00190   0.00035  -0.00155   1.85963
   A38        1.94333   0.00067   0.00370  -0.00366   0.00005   1.94338
   A39        1.89999   0.00046   0.00142   0.00300   0.00443   1.90442
   A40        1.91473  -0.00028  -0.00128   0.00050  -0.00078   1.91395
   A41        1.94088   0.00019  -0.00116  -0.00161  -0.00277   1.93811
   A42        1.90378   0.00000  -0.00076   0.00133   0.00058   1.90436
   A43        2.27328  -0.00007  -0.00019  -0.00074  -0.00091   2.27237
   A44        1.84602  -0.00003   0.00019  -0.00012   0.00004   1.84605
   A45        2.16387   0.00010  -0.00003   0.00087   0.00086   2.16474
   A46        1.97625   0.00001  -0.00020  -0.00006  -0.00025   1.97599
   A47        2.10840  -0.00009  -0.00203   0.00160  -0.00036   2.10804
   A48        2.19853   0.00007   0.00202  -0.00153   0.00056   2.19909
   A49        1.92497  -0.00006  -0.00019  -0.00013  -0.00029   1.92468
   A50        2.27201   0.00008   0.00007   0.00055   0.00059   2.27260
   A51        2.08619  -0.00002   0.00013  -0.00043  -0.00032   2.08587
   A52        2.07168   0.00007  -0.00102   0.00106   0.00004   2.07172
   A53        2.23338  -0.00002   0.00113  -0.00095   0.00019   2.23356
   A54        1.97810  -0.00005  -0.00010  -0.00012  -0.00021   1.97789
   A55        2.22045   0.00001   0.00007  -0.00009  -0.00002   2.22043
   A56        2.03317  -0.00001  -0.00082   0.00091   0.00009   2.03326
   A57        2.02956   0.00000   0.00075  -0.00082  -0.00007   2.02949
    D1       -1.82763   0.00033   0.00994  -0.00479   0.00514  -1.82250
    D2        0.35340  -0.00009   0.00921  -0.00604   0.00315   0.35654
    D3        2.41506   0.00004   0.00897  -0.00547   0.00351   2.41857
    D4       -0.28433   0.00017   0.00381   0.00264   0.00642  -0.27791
    D5        1.86969   0.00009   0.00083   0.00050   0.00132   1.87101
    D6       -2.35548   0.00008   0.00156   0.00269   0.00426  -2.35123
    D7       -1.37691   0.00012   0.01685  -0.02154  -0.00480  -1.38170
    D8        0.65764  -0.00004   0.01408  -0.01951  -0.00533   0.65231
    D9        2.79022  -0.00001   0.01814  -0.02114  -0.00300   2.78723
   D10        3.10018  -0.00008  -0.03512  -0.02148  -0.05669   3.04348
   D11       -1.16563  -0.00004  -0.03527  -0.02331  -0.05853  -1.22416
   D12        0.99147  -0.00012  -0.03921  -0.02283  -0.06200   0.92947
   D13       -2.69441  -0.00006  -0.00002  -0.03142  -0.03144  -2.72585
   D14       -0.60622  -0.00066  -0.00066  -0.03267  -0.03332  -0.63953
   D15        1.49321   0.00006   0.00167  -0.03133  -0.02967   1.46355
   D16        3.06420   0.00003   0.02448   0.00233   0.02686   3.09106
   D17        0.96179   0.00011   0.02490   0.00234   0.02722   0.98901
   D18       -1.21227   0.00009   0.02487   0.00397   0.02884  -1.18343
   D19       -0.20152   0.00017   0.04659   0.00384   0.05046  -0.15106
   D20       -2.30393   0.00025   0.04702   0.00385   0.05082  -2.25311
   D21        1.80519   0.00023   0.04698   0.00549   0.05245   1.85764
   D22       -0.08049   0.00001   0.01331   0.00464   0.01798  -0.06251
   D23        3.05548   0.00003   0.01023   0.00670   0.01696   3.07243
   D24       -3.11851  -0.00011  -0.00500   0.00295  -0.00206  -3.12057
   D25        0.01745  -0.00010  -0.00808   0.00501  -0.00308   0.01437
   D26       -3.06405   0.00028  -0.00462  -0.00758  -0.01216  -3.07621
   D27        0.07304   0.00003  -0.01509  -0.00415  -0.01924   0.05380
   D28       -0.02474   0.00037   0.01374  -0.00679   0.00695  -0.01779
   D29        3.11235   0.00012   0.00327  -0.00336  -0.00013   3.11222
   D30        0.02056  -0.00048  -0.01308   0.00543  -0.00765   0.01291
   D31       -3.11626  -0.00021  -0.00187   0.00178  -0.00013  -3.11638
   D32       -0.00853   0.00040   0.00742  -0.00199   0.00541  -0.00312
   D33        3.12672   0.00022   0.00678  -0.00388   0.00288   3.12960
   D34        3.13487  -0.00002  -0.00360   0.00235  -0.00124   3.13362
   D35       -0.00019  -0.00004  -0.00002  -0.00003  -0.00005  -0.00024
   D36        0.00502   0.00003  -0.00010  -0.00006  -0.00016   0.00485
   D37       -3.13810   0.00008   0.00181  -0.00187  -0.00006  -3.13816
   D38        3.13271   0.00018   0.00093   0.00090   0.00183   3.13454
   D39       -0.00249  -0.00009  -0.00329   0.00269  -0.00061  -0.00310
   D40       -0.01628   0.00016   0.00100   0.00128   0.00228  -0.01400
   D41        3.13170  -0.00011  -0.00323   0.00307  -0.00016   3.13154
   D42       -0.00373   0.00004   0.00195  -0.00142   0.00053  -0.00320
   D43        3.13939  -0.00001   0.00004   0.00038   0.00043   3.13981
   D44       -3.13779   0.00006   0.00188  -0.00181   0.00008  -3.13771
   D45        0.00533   0.00001  -0.00002  -0.00001  -0.00003   0.00530
   D46        1.86709  -0.00029  -0.01886   0.00732  -0.01151   1.85558
   D47       -2.29316  -0.00016  -0.01841   0.00826  -0.01014  -2.30329
   D48       -0.13713  -0.00015  -0.01819   0.00622  -0.01196  -0.14909
   D49       -0.27437  -0.00007  -0.01816   0.00657  -0.01157  -0.28594
   D50        1.84857   0.00006  -0.01771   0.00750  -0.01020   1.83837
   D51       -2.27859   0.00007  -0.01748   0.00547  -0.01202  -2.29061
   D52       -2.38435  -0.00009  -0.02047   0.00825  -0.01222  -2.39657
   D53       -0.26141   0.00004  -0.02002   0.00919  -0.01084  -0.27225
   D54        1.89462   0.00005  -0.01980   0.00716  -0.01267   1.88195
   D55        0.09747  -0.00016   0.02014  -0.00898   0.01116   0.10863
   D56       -1.97939  -0.00003   0.02113  -0.00654   0.01460  -1.96479
   D57        2.19740   0.00004   0.02511  -0.00693   0.01815   2.21554
   D58        2.18346   0.00005   0.01853  -0.00728   0.01129   2.19475
   D59        0.10661   0.00018   0.01952  -0.00485   0.01473   0.12134
   D60       -1.99979   0.00025   0.02350  -0.00523   0.01827  -1.98152
   D61       -1.97321  -0.00008   0.01829  -0.00867   0.00966  -1.96355
   D62        2.23312   0.00006   0.01927  -0.00623   0.01310   2.24622
   D63        0.12672   0.00013   0.02325  -0.00661   0.01665   0.14337
   D64       -1.94172   0.00002  -0.01704   0.00394  -0.01308  -1.95480
   D65        2.22549   0.00036  -0.01533   0.00577  -0.00957   2.21592
   D66        0.05978   0.00041  -0.01199   0.00355  -0.00845   0.05133
   D67        0.09443  -0.00020  -0.01500   0.00162  -0.01335   0.08108
   D68       -2.02154   0.00014  -0.01329   0.00345  -0.00984  -2.03138
   D69        2.09594   0.00019  -0.00995   0.00123  -0.00872   2.08722
   D70        2.19633  -0.00016  -0.01629   0.00244  -0.01379   2.18253
   D71        0.08036   0.00018  -0.01458   0.00428  -0.01029   0.07007
   D72       -2.08536   0.00023  -0.01124   0.00205  -0.00916  -2.09452
   D73        2.71911   0.00026   0.14366   0.03404   0.17770   2.89682
   D74        0.61249   0.00022   0.14105   0.03794   0.17900   0.79150
   D75       -1.49508   0.00029   0.14359   0.03698   0.18058  -1.31450
   D76       -1.46279   0.00028   0.14315   0.03291   0.17605  -1.28674
   D77        2.71377   0.00025   0.14054   0.03682   0.17735   2.89113
   D78        0.60620   0.00031   0.14308   0.03586   0.17893   0.78513
   D79        0.71499   0.00013   0.14010   0.03379   0.17389   0.88888
   D80       -1.39163   0.00010   0.13749   0.03769   0.17518  -1.21644
   D81        2.78399   0.00017   0.14003   0.03673   0.17676   2.96075
   D82       -0.00609  -0.00019   0.00065  -0.00202  -0.00136  -0.00745
   D83        3.14107  -0.00003   0.00122  -0.00036   0.00086  -3.14125
   D84        3.13033  -0.00017  -0.00219  -0.00014  -0.00231   3.12802
   D85       -0.00570  -0.00001  -0.00162   0.00152  -0.00009  -0.00579
   D86        0.02054  -0.00003  -0.00091   0.00133   0.00042   0.02096
   D87       -3.12816   0.00027   0.00379  -0.00066   0.00313  -3.12503
   D88       -3.12789  -0.00022  -0.00160  -0.00071  -0.00231  -3.13020
   D89        0.00660   0.00008   0.00310  -0.00270   0.00040   0.00700
         Item               Value     Threshold  Converged?
 Maximum Force            0.001759     0.000450     NO 
 RMS     Force            0.000261     0.000300     YES
 Maximum Displacement     0.379874     0.001800     NO 
 RMS     Displacement     0.063008     0.001200     NO 
 Predicted change in Energy=-3.106798D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.167481    0.262517    1.316182
      2          8           0        1.792267   -2.841809    0.362995
      3          8           0        3.921901   -1.821322   -0.619744
      4          8           0        4.221174    1.783467   -1.238040
      5          8           0       -4.366804    1.650225   -0.598669
      6          7           0       -0.076151    0.195720    0.610799
      7          7           0       -1.439701    2.045285    0.404809
      8          7           0       -1.741735   -1.563000   -0.122371
      9          7           0       -3.889823   -0.588830   -0.690051
     10          6           0        1.589306   -1.557244   -0.163506
     11          6           0        1.079125   -0.601617    0.969582
     12          6           0        2.872744   -0.875576   -0.687646
     13          6           0        3.137290    0.311210    0.260767
     14          6           0        3.050267    1.665158   -0.446385
     15          6           0       -1.314755   -0.267335    0.160199
     16          6           0       -0.218017    1.597510    0.752395
     17          6           0       -2.149010    0.904303    0.032622
     18          6           0       -3.524072    0.759430   -0.423388
     19          6           0       -2.999563   -1.637145   -0.525421
     20          1           0        0.834740   -1.696291   -0.983975
     21          1           0        0.840188   -1.186314    1.908997
     22          1           0        2.735529   -0.523110   -1.744828
     23          1           0        4.134836    0.207662    0.771876
     24          1           0        2.988098    2.485603    0.315723
     25          1           0        2.148200    1.714291   -1.114147
     26          1           0        2.637227   -2.851513    0.834175
     27          1           0        4.692523   -1.410461   -1.032745
     28          1           0        0.611974    2.211096    1.123864
     29          1           0        4.372811    2.725505   -1.375871
     30          1           0       -3.386592   -2.653518   -0.759818
     31          1           0       -4.818860   -0.770096   -0.998080
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.268974   0.000000
     3  O    3.341884   2.557833   0.000000
     4  O    3.613170   5.464072   3.669654   0.000000
     5  O    6.949047   7.683574   8.986363   8.612776   0.000000
     6  N    2.352851   3.574769   4.644041   4.940259   4.689147
     7  N    4.125605   5.859270   6.689330   5.900254   3.119451
     8  N    4.547957   3.789473   5.691299   6.928192   4.176441
     9  N    6.437445   6.202497   7.908667   8.468551   2.291120
    10  C    2.415635   1.403034   2.391420   4.386536   6.778825
    11  C    1.432263   2.427958   3.477789   4.520475   6.098225
    12  C    2.409975   2.477368   1.414135   3.031782   7.668028
    13  C    1.434155   3.429441   2.436926   2.364057   7.670920
    14  C    2.419371   4.748727   3.597964   1.418358   7.418649
    15  C    3.707156   4.040127   5.517767   6.066908   3.683466
    16  C    2.791175   4.888806   5.541669   4.868555   4.363552
    17  C    4.548792   5.447584   6.686597   6.554903   2.423538
    18  C    5.972168   6.469218   7.882979   7.855007   1.238723
    19  C    5.805046   5.020172   6.924557   8.021687   3.561111
    20  H    3.302097   2.010820   3.111087   4.862222   6.197071
    21  H    2.052376   2.457080   4.036672   5.491312   6.437943
    22  H    3.210868   3.272465   2.087737   2.790031   7.515331
    23  H    2.042001   3.867052   2.469559   2.555460   8.731396
    24  H    2.572244   5.460180   4.505185   2.104199   7.458455
    25  H    2.830992   4.802779   3.986353   2.077824   6.535680
    26  H    3.185934   0.967503   2.196716   5.318458   8.448380
    27  H    3.833034   3.522546   0.966041   3.235041   9.572232
    28  H    2.500709   5.244413   5.500562   4.334488   5.298106
    29  H    4.263442   6.377919   4.631273   0.964068   8.839748
    30  H    6.607629   5.302522   7.357054   8.820070   4.416897
    31  H    7.431759   7.060560   8.811873   9.396833   2.494361
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.307074   0.000000
     8  N    2.530772   3.659080   0.000000
     9  N    4.105097   3.760370   2.426015   0.000000
    10  C    2.538932   4.740894   3.331300   5.588911   0.000000
    11  C    1.448839   3.697234   3.173937   5.238797   1.567609
    12  C    3.395530   5.321848   4.699522   6.768645   1.544865
    13  C    3.234511   4.896591   5.240643   7.148038   2.463206
    14  C    3.612669   4.585721   5.786992   7.301006   3.549409
    15  C    1.396997   2.328875   1.393164   2.730799   3.194091
    16  C    1.416048   1.346785   3.616042   4.510310   3.749368
    17  C    2.265640   1.394088   2.505490   2.404607   4.480255
    18  C    3.643552   2.585331   2.942961   1.422213   5.619710
    19  C    3.632730   4.105946   1.322905   1.385146   4.603812
    20  H    2.636803   4.593603   2.719991   4.861518   1.123331
    21  H    2.105947   4.231278   3.306763   5.430014   2.234734
    22  H    3.737813   5.352582   4.874386   6.709111   2.209941
    23  H    4.214084   5.881076   6.202339   8.195535   3.235669
    24  H    3.836698   4.450529   6.241348   7.600626   4.304752
    25  H    3.198318   3.910220   5.182264   6.476261   3.452393
    26  H    4.086312   6.386260   4.663749   7.074276   1.941298
    27  H    5.293516   7.184213   6.500133   8.628394   3.226000
    28  H    2.190547   2.180345   4.619184   5.603219   4.100352
    29  H    5.489985   6.117092   7.572992   8.928958   5.249730
    30  H    4.577747   5.217805   2.073915   2.126274   5.130006
    31  H    5.100449   4.616620   3.296098   0.995413   6.510046
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.457342   0.000000
    13  C    2.360448   1.542055   0.000000
    14  C    3.320938   2.558330   1.529971   0.000000
    15  C    2.549021   4.315547   4.490604   4.812057   0.000000
    16  C    2.562402   4.212206   3.626892   3.481857   2.243029
    17  C    3.683279   5.376316   5.324356   5.276441   1.443951
    18  C    4.998223   6.607748   6.711386   6.636475   2.505175
    19  C    4.465764   5.923707   6.486535   6.892888   2.277067
    20  H    2.252647   2.216945   3.298663   4.061638   2.823362
    21  H    1.132017   3.312160   3.199362   4.308500   2.923456
    22  H    3.180859   1.122806   2.209052   2.563890   4.483230
    23  H    3.167237   2.212800   1.125635   2.187406   5.504345
    24  H    3.688174   3.509641   2.180197   1.121518   5.110518
    25  H    3.293673   2.722917   2.199391   1.123408   4.188420
    26  H    2.740082   2.505142   3.252949   4.712828   4.769735
    27  H    4.209535   1.927898   2.656327   3.535570   6.230348
    28  H    2.855414   4.233226   3.275931   2.951102   3.283833
    29  H    5.236340   3.961267   3.167636   1.933236   6.607951
    30  H    5.209967   6.507348   7.238248   7.757729   3.291323
    31  H    6.219832   7.698589   8.127375   8.255785   3.724665
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.174246   0.000000
    18  C    3.607609   1.455929   0.000000
    19  C    4.453404   2.737483   2.455422   0.000000
    20  H    3.869418   4.086480   5.034289   3.862078   0.000000
    21  H    3.194872   4.102045   5.317209   4.568734   2.937583
    22  H    4.410962   5.390321   6.524854   5.968192   2.359714
    23  H    4.569397   6.365417   7.771227   7.482376   4.195078
    24  H    3.355378   5.382428   6.777485   7.318241   4.880000
    25  H    3.016057   4.520750   5.793408   6.170753   3.657074
    26  H    5.287051   6.136506   7.251343   5.924238   2.808766
    27  H    6.028932   7.300665   8.520104   7.712130   3.868665
    28  H    1.096979   3.243694   4.648462   5.529223   4.445254
    29  H    5.184360   6.916269   8.193499   8.608594   5.676602
    30  H    5.513429   3.849372   3.432244   1.112540   4.334302
    31  H    5.462369   3.315729   2.084754   2.070029   5.728981
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.169244   0.000000
    23  H    3.753788   2.970839   0.000000
    24  H    4.542578   3.655409   2.590772   0.000000
    25  H    4.389056   2.397640   3.126298   1.828901   0.000000
    26  H    2.675346   3.475971   3.406650   5.373705   4.988153
    27  H    4.852275   2.263687   2.487165   4.461249   4.030419
    28  H    3.494412   4.496084   4.067948   2.524759   2.759620
    29  H    6.210645   3.656545   3.317979   2.199199   2.457630
    30  H    5.209696   6.556619   8.191723   8.258572   7.059549
    31  H    6.375670   7.595224   9.179184   8.560037   7.397674
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.128300   0.000000
    28  H    5.460364   5.866645   0.000000
    29  H    6.244973   4.162472   4.545017   0.000000
    30  H    6.234294   8.178740   6.572767   9.461594   0.000000
    31  H    7.955042   9.532978   6.548596   9.841177   2.378116
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.877966   -0.415603    1.365152
      2          8           0       -1.694659    2.693541    0.372272
      3          8           0       -3.746097    1.525413   -0.612404
      4          8           0       -3.808294   -2.099017   -1.183366
      5          8           0        4.747763   -1.405766   -0.481075
      6          7           0        0.362616   -0.214107    0.675875
      7          7           0        1.843691   -1.974794    0.505610
      8          7           0        1.918058    1.638155   -0.068791
      9          7           0        4.128916    0.796607   -0.606804
     10          6           0       -1.405288    1.417823   -0.134987
     11          6           0       -0.844408    0.512021    1.014941
     12          6           0       -2.637898    0.648222   -0.659387
     13          6           0       -2.833738   -0.540465    0.303215
     14          6           0       -2.654092   -1.895255   -0.384594
     15          6           0        1.572711    0.321581    0.228319
     16          6           0        0.592917   -1.601890    0.837781
     17          6           0        2.481452   -0.795614    0.123150
     18          6           0        3.848177   -0.568725   -0.324414
     19          6           0        3.171886    1.787635   -0.463315
     20          1           0       -0.654318    1.594207   -0.951569
     21          1           0       -0.651385    1.123235    1.948012
     22          1           0       -2.469464    0.291353   -1.710561
     23          1           0       -3.840138   -0.494481    0.805308
     24          1           0       -2.545834   -2.699860    0.389160
     25          1           0       -1.745144   -1.895148   -1.044791
     26          1           0       -2.542436    2.655160    0.836882
     27          1           0       -4.485273    1.060457   -1.025527
     28          1           0       -0.199100   -2.262575    1.211367
     29          1           0       -3.898022   -3.050593   -1.309384
     30          1           0        3.494877    2.823588   -0.708723
     31          1           0        5.046970    1.033106   -0.910273
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7259668      0.2295019      0.1914086
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       865.2301982868 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.210959258449     A.U. after   13 cycles
             Convg  =    0.7209D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000193122    0.000081055   -0.000134777
      2        8          -0.000005886   -0.000011001   -0.000372053
      3        8          -0.000264117   -0.000068433    0.000321437
      4        8           0.000279484   -0.000782363    0.000411887
      5        8          -0.000061108    0.000050229    0.000160765
      6        7           0.000168876    0.000294435   -0.000017494
      7        7          -0.000360888   -0.000050110    0.000392311
      8        7           0.000021424    0.000037589   -0.000050336
      9        7          -0.000034994    0.000136673    0.000101815
     10        6          -0.000336395   -0.000119750    0.000062124
     11        6          -0.000091034    0.000091813    0.000148248
     12        6           0.000505070    0.000445238   -0.000132375
     13        6           0.000259165    0.000107807   -0.000298126
     14        6          -0.000336921   -0.000211423   -0.000408365
     15        6          -0.000102723   -0.000233024    0.000088969
     16        6           0.000388000   -0.000321579   -0.000317705
     17        6           0.000141725    0.000255476   -0.000099363
     18        6           0.000031728   -0.000164060   -0.000438496
     19        6           0.000097755   -0.000050201    0.000000875
     20        1          -0.000013848   -0.000095307    0.000107351
     21        1           0.000024620    0.000019296    0.000008311
     22        1           0.000087089    0.000351435    0.000238578
     23        1          -0.000056598    0.000086852   -0.000270916
     24        1           0.000043969   -0.000189633    0.000431402
     25        1          -0.000163452    0.000024545    0.000593293
     26        1           0.000156985    0.000255787    0.000066146
     27        1           0.000035623    0.000005036   -0.000039142
     28        1           0.000175766   -0.000022682   -0.000326718
     29        1          -0.000378013    0.000082646   -0.000271196
     30        1          -0.000008175    0.000002077    0.000040531
     31        1          -0.000010001   -0.000008421    0.000003020
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000782363 RMS     0.000230796

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001270738 RMS     0.000216348
 Search for a local minimum.
 Step number  27 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   26   27
 DE= -4.43D-04 DEPred=-3.11D-04 R= 1.43D+00
 SS=  1.41D+00  RLast= 5.59D-01 DXNew= 2.5227D+00 1.6766D+00
 Trust test= 1.43D+00 RLast= 5.59D-01 DXMaxT set to 1.68D+00
     Eigenvalues ---    0.00015   0.00074   0.00272   0.00365   0.00862
     Eigenvalues ---    0.01226   0.01334   0.01452   0.01651   0.01684
     Eigenvalues ---    0.01994   0.02040   0.02119   0.02311   0.02380
     Eigenvalues ---    0.02456   0.02958   0.03364   0.03476   0.04129
     Eigenvalues ---    0.04439   0.05106   0.05398   0.05617   0.05942
     Eigenvalues ---    0.06143   0.06247   0.06466   0.07249   0.07491
     Eigenvalues ---    0.07761   0.08690   0.11060   0.11408   0.13402
     Eigenvalues ---    0.14341   0.15119   0.15981   0.16003   0.16039
     Eigenvalues ---    0.16368   0.17430   0.18381   0.18784   0.21835
     Eigenvalues ---    0.22411   0.22628   0.24146   0.24547   0.24662
     Eigenvalues ---    0.24851   0.25480   0.26422   0.27513   0.28883
     Eigenvalues ---    0.31471   0.32724   0.33558   0.34038   0.34146
     Eigenvalues ---    0.34264   0.34527   0.34708   0.34990   0.35938
     Eigenvalues ---    0.37116   0.38190   0.39360   0.41084   0.41769
     Eigenvalues ---    0.42957   0.43983   0.44054   0.45538   0.47126
     Eigenvalues ---    0.47792   0.49923   0.52504   0.52750   0.52946
     Eigenvalues ---    0.53651   0.55113   0.58616   0.60582   0.64593
     Eigenvalues ---    0.85420   0.985301000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-6.43083395D-05.
 DIIS coeffs:      0.77129     -0.12804      0.54605     -0.55856      0.36926
 EnCoef did   100 forward-backward iterations
 Matrix for removal  2 Erem=-0.210206308392230     Crem= 0.000D+00
 En-DIIS coeffs:      0.01051      0.37434      0.57541      0.00000      0.03975
 Point #    5 is marked for removal
 Iteration  1 RMS(Cart)=  0.04229219 RMS(Int)=  0.00183981
 Iteration  2 RMS(Cart)=  0.00244300 RMS(Int)=  0.00007322
 Iteration  3 RMS(Cart)=  0.00000526 RMS(Int)=  0.00007315
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007315
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70658  -0.00017   0.00027  -0.00008   0.00007   2.70665
    R2        2.71016  -0.00039   0.00030  -0.00091  -0.00066   2.70951
    R3        2.65135  -0.00032  -0.00089   0.00119   0.00030   2.65165
    R4        1.82832   0.00017  -0.00112   0.00118   0.00006   1.82838
    R5        2.67233  -0.00011  -0.00101   0.00063  -0.00038   2.67195
    R6        1.82555   0.00005   0.00091  -0.00088   0.00003   1.82558
    R7        2.68031  -0.00022   0.00105  -0.00119  -0.00014   2.68017
    R8        1.82183   0.00006  -0.00036   0.00044   0.00008   1.82191
    R9        2.34085   0.00005  -0.00004   0.00004   0.00000   2.34085
   R10        2.73791  -0.00028  -0.00161   0.00161   0.00000   2.73791
   R11        2.63994   0.00003  -0.00065   0.00036  -0.00032   2.63962
   R12        2.67594  -0.00039   0.00092  -0.00110  -0.00021   2.67573
   R13        2.54506   0.00020  -0.00042   0.00039  -0.00002   2.54504
   R14        2.63444  -0.00005   0.00025  -0.00018   0.00010   2.63455
   R15        2.63270  -0.00007  -0.00032   0.00038   0.00006   2.63276
   R16        2.49993  -0.00004   0.00048  -0.00039   0.00009   2.50002
   R17        2.68759  -0.00008   0.00104  -0.00083   0.00022   2.68781
   R18        2.61755   0.00009  -0.00081   0.00087   0.00007   2.61762
   R19        1.88106   0.00001   0.00003   0.00002   0.00005   1.88111
   R20        2.96235  -0.00006  -0.00175   0.00207   0.00030   2.96265
   R21        2.91937   0.00004   0.00267  -0.00372  -0.00096   2.91841
   R22        2.12279  -0.00006   0.00053  -0.00038   0.00014   2.12293
   R23        2.13920  -0.00001   0.00055  -0.00069  -0.00014   2.13907
   R24        2.91406  -0.00076  -0.00300   0.00288  -0.00005   2.91401
   R25        2.12180  -0.00012  -0.00081   0.00073  -0.00008   2.12171
   R26        2.89123  -0.00127  -0.00095  -0.00063  -0.00159   2.88964
   R27        2.12714  -0.00018   0.00213  -0.00266  -0.00054   2.12660
   R28        2.11936   0.00015  -0.00004  -0.00027  -0.00031   2.11905
   R29        2.12293  -0.00022  -0.00171   0.00166  -0.00005   2.12288
   R30        2.72867   0.00009   0.00067  -0.00080  -0.00013   2.72855
   R31        2.07299   0.00001  -0.00011   0.00008  -0.00003   2.07296
   R32        2.75131   0.00007  -0.00083   0.00080  -0.00003   2.75128
   R33        2.10240  -0.00001   0.00017  -0.00020  -0.00003   2.10237
    A1        1.93505  -0.00025  -0.00097  -0.00049  -0.00116   1.93388
    A2        1.89470  -0.00046   0.00232  -0.00231   0.00001   1.89472
    A3        1.86175   0.00001  -0.00177   0.00046  -0.00132   1.86043
    A4        1.86623  -0.00033  -0.00048  -0.00076  -0.00124   1.86499
    A5        2.21985   0.00010  -0.00072  -0.00173  -0.00225   2.21760
    A6        2.21418  -0.00022   0.00132   0.00146   0.00296   2.21715
    A7        1.84580   0.00013   0.00015  -0.00006   0.00019   1.84600
    A8        1.83208  -0.00004   0.00023  -0.00016   0.00012   1.83220
    A9        1.98813  -0.00003  -0.00009  -0.00022  -0.00032   1.98781
   A10        2.12928   0.00001   0.00002   0.00015   0.00016   2.12944
   A11        2.06085   0.00000  -0.00087   0.00068  -0.00020   2.06065
   A12        2.09304  -0.00001   0.00085  -0.00081   0.00004   2.09307
   A13        1.91131   0.00039   0.00238  -0.00266  -0.00038   1.91093
   A14        1.99449  -0.00013   0.00038   0.00015   0.00044   1.99492
   A15        1.83167  -0.00004  -0.00338   0.00329  -0.00001   1.83166
   A16        1.81999  -0.00033  -0.00313   0.00230  -0.00051   1.81948
   A17        1.96577  -0.00001   0.00037  -0.00120  -0.00095   1.96482
   A18        1.94428   0.00014   0.00359  -0.00212   0.00136   1.94565
   A19        1.91114   0.00002   0.00136   0.00024   0.00154   1.91268
   A20        1.87068   0.00022   0.00049  -0.00121  -0.00057   1.87011
   A21        1.84543  -0.00022  -0.00014   0.00036   0.00017   1.84560
   A22        1.99984  -0.00052  -0.00003  -0.00144  -0.00153   1.99830
   A23        1.89805   0.00030  -0.00086   0.00105   0.00022   1.89828
   A24        1.93228   0.00022  -0.00076   0.00110   0.00032   1.93260
   A25        1.88070  -0.00013   0.00296  -0.00158   0.00128   1.88198
   A26        1.93681   0.00001  -0.00127  -0.00067  -0.00210   1.93470
   A27        1.92391   0.00019   0.00187   0.00049   0.00246   1.92636
   A28        1.84777   0.00009  -0.00069  -0.00041  -0.00067   1.84710
   A29        1.93525   0.00005  -0.00172   0.00317   0.00132   1.93657
   A30        1.93741  -0.00021  -0.00121  -0.00102  -0.00232   1.93509
   A31        1.88649   0.00031   0.00222  -0.00149   0.00095   1.88744
   A32        1.90893  -0.00046  -0.00097   0.00025  -0.00079   1.90813
   A33        1.83589   0.00020   0.00282  -0.00066   0.00209   1.83798
   A34        1.96822  -0.00014   0.00339  -0.00676  -0.00344   1.96478
   A35        1.93960  -0.00012  -0.00307   0.00334   0.00024   1.93983
   A36        1.91950   0.00023  -0.00432   0.00557   0.00131   1.92081
   A37        1.85963  -0.00066  -0.00246   0.00150  -0.00096   1.85867
   A38        1.94338   0.00052   0.00479  -0.00475   0.00004   1.94342
   A39        1.90442   0.00042  -0.00203   0.00515   0.00312   1.90753
   A40        1.91395  -0.00017  -0.00178   0.00138  -0.00040   1.91355
   A41        1.93811  -0.00013   0.00381  -0.00619  -0.00237   1.93574
   A42        1.90436   0.00001  -0.00220   0.00273   0.00053   1.90489
   A43        2.27237   0.00003  -0.00018  -0.00033  -0.00049   2.27188
   A44        1.84605  -0.00009   0.00005   0.00005   0.00008   1.84613
   A45        2.16474   0.00006   0.00010   0.00029   0.00040   2.16514
   A46        1.97599   0.00001  -0.00021   0.00003  -0.00016   1.97584
   A47        2.10804  -0.00010  -0.00182   0.00128  -0.00049   2.10755
   A48        2.19909   0.00009   0.00181  -0.00126   0.00060   2.19968
   A49        1.92468   0.00000  -0.00023   0.00003  -0.00018   1.92450
   A50        2.27260   0.00006   0.00028  -0.00001   0.00025   2.27285
   A51        2.08587  -0.00006  -0.00006  -0.00001  -0.00008   2.08579
   A52        2.07172   0.00005  -0.00129   0.00123  -0.00006   2.07166
   A53        2.23356  -0.00005   0.00132  -0.00109   0.00023   2.23379
   A54        1.97789   0.00000  -0.00003  -0.00015  -0.00017   1.97773
   A55        2.22043   0.00001   0.00003  -0.00003   0.00000   2.22043
   A56        2.03326  -0.00001  -0.00125   0.00128   0.00003   2.03330
   A57        2.02949  -0.00001   0.00121  -0.00125  -0.00003   2.02945
    D1       -1.82250   0.00039  -0.00146   0.00736   0.00588  -1.81662
    D2        0.35654  -0.00009  -0.00034   0.00496   0.00459   0.36113
    D3        2.41857   0.00015  -0.00106   0.00582   0.00476   2.42334
    D4       -0.27791   0.00017   0.02014  -0.01914   0.00099  -0.27692
    D5        1.87101  -0.00008   0.02511  -0.02822  -0.00313   1.86788
    D6       -2.35123   0.00006   0.02110  -0.02194  -0.00085  -2.35208
    D7       -1.38170   0.00016   0.04973  -0.05782  -0.00824  -1.38994
    D8        0.65231  -0.00007   0.04764  -0.05664  -0.00887   0.64344
    D9        2.78723   0.00000   0.04998  -0.05689  -0.00691   2.78032
   D10        3.04348   0.00001  -0.02246  -0.01432  -0.03698   3.00651
   D11       -1.22416   0.00004  -0.02227  -0.01608  -0.03818  -1.26234
   D12        0.92947  -0.00009  -0.02340  -0.01750  -0.04087   0.88859
   D13       -2.72585  -0.00024   0.02747  -0.04941  -0.02195  -2.74780
   D14       -0.63953  -0.00056   0.02648  -0.04949  -0.02301  -0.66254
   D15        1.46355   0.00005   0.02544  -0.04571  -0.02027   1.44328
   D16        3.09106   0.00017   0.01659   0.00037   0.01702   3.10808
   D17        0.98901   0.00023   0.01498   0.00273   0.01766   1.00667
   D18       -1.18343   0.00009   0.01668   0.00150   0.01818  -1.16525
   D19       -0.15106   0.00029   0.03627  -0.00463   0.03169  -0.11937
   D20       -2.25311   0.00035   0.03466  -0.00227   0.03233  -2.22078
   D21        1.85764   0.00021   0.03636  -0.00350   0.03285   1.89048
   D22       -0.06251   0.00001   0.01373  -0.00265   0.01115  -0.05136
   D23        3.07243  -0.00001   0.01043  -0.00021   0.01029   3.08273
   D24       -3.12057  -0.00008  -0.00258   0.00141  -0.00118  -3.12176
   D25        0.01437  -0.00009  -0.00588   0.00385  -0.00204   0.01233
   D26       -3.07621   0.00010  -0.00572  -0.00242  -0.00805  -3.08426
   D27        0.05380   0.00013  -0.01461   0.00269  -0.01188   0.04192
   D28       -0.01779   0.00020   0.01061  -0.00666   0.00396  -0.01383
   D29        3.11222   0.00024   0.00172  -0.00155   0.00012   3.11234
   D30        0.01291  -0.00022  -0.01048   0.00641  -0.00406   0.00885
   D31       -3.11638  -0.00025  -0.00094   0.00097   0.00002  -3.11636
   D32       -0.00312   0.00015   0.00633  -0.00371   0.00261  -0.00051
   D33        3.12960   0.00010   0.00520  -0.00347   0.00174   3.13134
   D34        3.13362  -0.00005  -0.00384   0.00293  -0.00091   3.13272
   D35       -0.00024  -0.00003   0.00000   0.00010   0.00009  -0.00015
   D36        0.00485   0.00002   0.00086  -0.00107  -0.00021   0.00465
   D37       -3.13816   0.00006   0.00213  -0.00208   0.00005  -3.13811
   D38        3.13454   0.00008   0.00062   0.00014   0.00077   3.13531
   D39       -0.00310  -0.00005  -0.00258   0.00187  -0.00072  -0.00381
   D40       -0.01400   0.00007  -0.00039   0.00158   0.00119  -0.01281
   D41        3.13154  -0.00006  -0.00360   0.00331  -0.00029   3.13125
   D42       -0.00320   0.00002   0.00054   0.00002   0.00057  -0.00263
   D43        3.13981  -0.00001  -0.00072   0.00103   0.00031   3.14012
   D44       -3.13771   0.00003   0.00158  -0.00145   0.00014  -3.13757
   D45        0.00530  -0.00001   0.00032  -0.00044  -0.00012   0.00518
   D46        1.85558  -0.00017  -0.01913   0.01072  -0.00839   1.84719
   D47       -2.30329  -0.00033  -0.01707   0.00921  -0.00783  -2.31113
   D48       -0.14909  -0.00015  -0.01884   0.01040  -0.00844  -0.15753
   D49       -0.28594  -0.00003  -0.01901   0.01061  -0.00841  -0.29435
   D50        1.83837  -0.00018  -0.01695   0.00910  -0.00785   1.83052
   D51       -2.29061   0.00000  -0.01872   0.01029  -0.00845  -2.29907
   D52       -2.39657   0.00002  -0.02157   0.01237  -0.00922  -2.40578
   D53       -0.27225  -0.00014  -0.01950   0.01086  -0.00866  -0.28091
   D54        1.88195   0.00004  -0.02127   0.01205  -0.00926   1.87269
   D55        0.10863  -0.00009   0.02811  -0.02106   0.00705   0.11568
   D56       -1.96479  -0.00008   0.02847  -0.01928   0.00921  -1.95558
   D57        2.21554   0.00009   0.03129  -0.01956   0.01168   2.22722
   D58        2.19475   0.00009   0.02917  -0.02272   0.00649   2.20124
   D59        0.12134   0.00010   0.02953  -0.02094   0.00864   0.12998
   D60       -1.98152   0.00027   0.03235  -0.02122   0.01111  -1.97040
   D61       -1.96355  -0.00005   0.02961  -0.02390   0.00577  -1.95778
   D62        2.24622  -0.00004   0.02997  -0.02211   0.00792   2.25415
   D63        0.14337   0.00013   0.03279  -0.02239   0.01039   0.15376
   D64       -1.95480  -0.00006  -0.03358   0.02733  -0.00627  -1.96108
   D65        2.21592   0.00040  -0.03605   0.03232  -0.00375   2.21217
   D66        0.05133   0.00029  -0.03057   0.02748  -0.00308   0.04825
   D67        0.08108  -0.00015  -0.03110   0.02488  -0.00621   0.07487
   D68       -2.03138   0.00030  -0.03357   0.02987  -0.00369  -2.03507
   D69        2.08722   0.00020  -0.02809   0.02503  -0.00302   2.08420
   D70        2.18253  -0.00016  -0.03425   0.02790  -0.00631   2.17622
   D71        0.07007   0.00029  -0.03672   0.03289  -0.00379   0.06628
   D72       -2.09452   0.00019  -0.03124   0.02805  -0.00312  -2.09764
   D73        2.89682   0.00025   0.08467   0.03539   0.11996   3.01678
   D74        0.79150   0.00012   0.08136   0.03943   0.12071   0.91220
   D75       -1.31450   0.00030   0.08283   0.03909   0.12183  -1.19266
   D76       -1.28674   0.00024   0.08903   0.02927   0.11838  -1.16836
   D77        2.89113   0.00010   0.08573   0.03331   0.11913   3.01025
   D78        0.78513   0.00028   0.08719   0.03297   0.12025   0.90539
   D79        0.88888   0.00015   0.08423   0.03294   0.11717   1.00605
   D80       -1.21644   0.00001   0.08093   0.03698   0.11791  -1.09853
   D81        2.96075   0.00019   0.08239   0.03664   0.11904   3.07979
   D82       -0.00745  -0.00003  -0.00011  -0.00020  -0.00029  -0.00774
   D83       -3.14125   0.00001   0.00088  -0.00041   0.00047  -3.14078
   D84        3.12802  -0.00005  -0.00316   0.00205  -0.00109   3.12693
   D85       -0.00579  -0.00001  -0.00217   0.00184  -0.00032  -0.00612
   D86        0.02096  -0.00006   0.00090  -0.00101  -0.00011   0.02085
   D87       -3.12503   0.00009   0.00448  -0.00292   0.00154  -3.12349
   D88       -3.13020  -0.00011  -0.00032  -0.00074  -0.00105  -3.13125
   D89        0.00700   0.00004   0.00326  -0.00266   0.00060   0.00760
         Item               Value     Threshold  Converged?
 Maximum Force            0.001271     0.000450     NO 
 RMS     Force            0.000216     0.000300     YES
 Maximum Displacement     0.272027     0.001800     NO 
 RMS     Displacement     0.042373     0.001200     NO 
 Predicted change in Energy=-2.571290D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.161816    0.248215    1.338999
      2          8           0        1.802546   -2.841286    0.349155
      3          8           0        3.930633   -1.801892   -0.623007
      4          8           0        4.141880    1.736060   -1.304394
      5          8           0       -4.353552    1.653448   -0.635704
      6          7           0       -0.075858    0.191237    0.609847
      7          7           0       -1.427649    2.045584    0.373989
      8          7           0       -1.748036   -1.567731   -0.106089
      9          7           0       -3.888527   -0.589259   -0.694992
     10          6           0        1.595733   -1.553046   -0.167198
     11          6           0        1.075485   -0.610170    0.972197
     12          6           0        2.877617   -0.859930   -0.678476
     13          6           0        3.137426    0.311410    0.290191
     14          6           0        3.051613    1.673497   -0.399444
     15          6           0       -1.315062   -0.270561    0.160133
     16          6           0       -0.209071    1.595786    0.729733
     17          6           0       -2.142004    0.903942    0.013462
     18          6           0       -3.516082    0.760660   -0.445953
     19          6           0       -3.004822   -1.640264   -0.512825
     20          1           0        0.844618   -1.688444   -0.991538
     21          1           0        0.826676   -1.205295    1.902369
     22          1           0        2.741164   -0.487627   -1.728889
     23          1           0        4.132852    0.200690    0.803301
     24          1           0        3.110805    2.488898    0.368056
     25          1           0        2.089258    1.773988   -0.970197
     26          1           0        2.648874   -2.852968    0.817900
     27          1           0        4.689673   -1.393192   -1.058997
     28          1           0        0.623494    2.208961    1.096038
     29          1           0        4.315471    2.670053   -1.468822
     30          1           0       -3.396861   -2.657526   -0.734633
     31          1           0       -4.817509   -0.769439   -1.003912
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.264029   0.000000
     3  O    3.343819   2.560116   0.000000
     4  O    3.622411   5.399890   3.609158   0.000000
     5  O    6.951557   7.685710   8.975927   8.522108   0.000000
     6  N    2.354164   3.576669   4.641602   4.882633   4.689150
     7  N    4.128684   5.858010   6.671451   5.825154   3.119962
     8  N    4.546743   3.799450   5.706953   6.858722   4.176746
     9  N    6.437789   6.208880   7.912960   8.382477   2.291178
    10  C    2.415289   1.403195   2.391954   4.312111   6.774593
    11  C    1.432300   2.427896   3.480913   4.482236   6.097848
    12  C    2.410511   2.477414   1.413936   2.954538   7.655632
    13  C    1.433808   3.424160   2.434986   2.362468   7.666362
    14  C    2.417717   4.743822   3.591795   1.418284   7.408961
    15  C    3.707766   4.045224   5.520471   5.995797   3.683421
    16  C    2.794326   4.886620   5.523701   4.805010   4.363997
    17  C    4.550812   5.449670   6.678590   6.474285   2.423659
    18  C    5.973874   6.472559   7.877283   7.767413   1.238722
    19  C    5.804287   5.029539   6.938214   7.943645   3.561279
    20  H    3.304098   2.011003   3.110012   4.764141   6.189979
    21  H    2.052481   2.457898   4.045739   5.470418   6.438089
    22  H    3.207654   3.277039   2.089283   2.662139   7.490945
    23  H    2.043089   3.858781   2.466897   2.607647   8.729278
    24  H    2.619918   5.488421   4.479420   2.104036   7.577740
    25  H    2.768688   4.808706   4.037093   2.079995   6.452614
    26  H    3.182154   0.967537   2.196334   5.271848   8.453090
    27  H    3.851580   3.523546   0.966057   3.186301   9.552022
    28  H    2.503995   5.239561   5.475330   4.285411   5.298916
    29  H    4.288052   6.324136   4.567472   0.964112   8.768098
    30  H    6.606222   5.314339   7.378126   8.744189   4.416961
    31  H    7.432080   7.067423   8.817088   9.307978   2.494236
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.306853   0.000000
     8  N    2.530358   3.659121   0.000000
     9  N    4.104659   3.760458   2.426091   0.000000
    10  C    2.537822   4.731159   3.344360   5.593261   0.000000
    11  C    1.448841   3.698183   3.170472   5.236542   1.567768
    12  C    3.389357   5.299529   4.714369   6.771576   1.544358
    13  C    3.231379   4.884085   5.249376   7.151630   2.462157
    14  C    3.605113   4.560749   5.798987   7.305680   3.547409
    15  C    1.396827   2.328720   1.393195   2.730482   3.197600
    16  C    1.415937   1.346775   3.615917   4.510284   3.738576
    17  C    2.265521   1.394142   2.505728   2.404558   4.476618
    18  C    3.643364   2.585515   2.943280   1.422328   5.617971
    19  C    3.632302   4.106019   1.322954   1.385182   4.614345
    20  H    2.635320   4.579391   2.742343   4.868142   1.123407
    21  H    2.106059   4.241007   3.285484   5.418388   2.235059
    22  H    3.723729   5.312086   4.894183   6.710595   2.210432
    23  H    4.213164   5.874275   6.207990   8.198257   3.233331
    24  H    3.936055   4.560057   6.347392   7.719830   4.349627
    25  H    3.112775   3.774816   5.161259   6.433863   3.457966
    26  H    4.090799   6.388341   4.673158   7.081725   1.941474
    27  H    5.292045   7.162420   6.510192   8.623476   3.223868
    28  H    2.190133   2.180649   4.618730   5.603227   4.085794
    29  H    5.454279   6.063773   7.522099   8.861575   5.189004
    30  H    4.577351   5.217862   2.073969   2.126273   5.144692
    31  H    5.100036   4.616721   3.296213   0.995441   6.514891
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.456580   0.000000
    13  C    2.359246   1.542029   0.000000
    14  C    3.316869   2.554679   1.529132   0.000000
    15  C    2.547449   4.316153   4.492243   4.812519   0.000000
    16  C    2.564199   4.188226   3.611352   3.451542   2.242969
    17  C    3.682926   5.365316   5.319780   5.266533   1.443885
    18  C    4.997280   6.599982   6.709165   6.630992   2.505044
    19  C    4.462655   5.936283   6.494696   6.904656   2.276895
    20  H    2.252161   2.217550   3.301396   4.064979   2.828596
    21  H    1.131945   3.314574   3.199856   4.305362   2.914816
    22  H    3.175748   1.122762   2.207299   2.556220   4.479787
    23  H    3.167572   2.212734   1.125350   2.187426   5.505952
    24  H    3.756559   3.516284   2.179042   1.121355   5.219784
    25  H    3.238030   2.764802   2.196900   1.123381   4.128828
    26  H    2.743994   2.502732   3.245065   4.704574   4.776428
    27  H    4.219151   1.926840   2.671226   3.538762   6.229239
    28  H    2.857819   4.200960   3.251145   2.901543   3.283587
    29  H    5.216891   3.892666   3.169403   1.932364   6.557714
    30  H    5.206421   6.527142   7.249949   7.775149   3.291215
    31  H    6.217535   7.702536   8.131662   8.261743   3.724381
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.174379   0.000000
    18  C    3.607769   1.455912   0.000000
    19  C    4.453335   2.737593   2.455665   0.000000
    20  H    3.854764   4.080491   5.031051   3.879392   0.000000
    21  H    3.208411   4.102428   5.314051   4.550026   2.934017
    22  H    4.369133   5.368202   6.508247   5.985294   2.362739
    23  H    4.561140   6.363350   7.770482   7.487836   4.195564
    24  H    3.456882   5.498166   6.896742   7.431475   4.943105
    25  H    2.864234   4.430367   5.720271   6.149468   3.679405
    26  H    5.288387   6.141173   7.256880   5.933444   2.808117
    27  H    6.010927   7.286893   8.505840   7.717812   3.856965
    28  H    1.096962   3.243921   4.648806   5.528982   4.426809
    29  H    5.143848   6.856771   8.125593   8.548652   5.592058
    30  H    5.513351   3.849463   3.432425   1.112527   4.358356
    31  H    5.462372   3.315656   2.084762   2.070105   5.736236
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.167296   0.000000
    23  H    3.757066   2.970279   0.000000
    24  H    4.606346   3.659715   2.543602   0.000000
    25  H    4.326879   2.472953   3.129990   1.829091   0.000000
    26  H    2.685387   3.476995   3.395178   5.380638   4.991912
    27  H    4.871114   2.250664   2.513695   4.427180   4.098911
    28  H    3.514057   4.442559   4.053942   2.606730   2.570408
    29  H    6.209263   3.537940   3.360602   2.204123   2.451037
    30  H    5.186619   6.585770   8.199465   8.369667   7.056296
    31  H    6.363431   7.598589   9.182381   8.680853   7.360271
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.133457   0.000000
    28  H    5.459180   5.844100   0.000000
    29  H    6.205675   4.100968   4.519050   0.000000
    30  H    6.244956   8.191203   6.572466   9.402245   0.000000
    31  H    7.962849   9.527781   6.548676   9.770239   2.378156
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.877348   -0.397817    1.390184
      2          8           0       -1.713185    2.688608    0.340937
      3          8           0       -3.756664    1.490726   -0.630386
      4          8           0       -3.724896   -2.066203   -1.241339
      5          8           0        4.738382   -1.404500   -0.492064
      6          7           0        0.359514   -0.206269    0.681770
      7          7           0        1.834017   -1.970715    0.496990
      8          7           0        1.918962    1.645733   -0.053705
      9          7           0        4.126094    0.800627   -0.601686
     10          6           0       -1.415568    1.407067   -0.146948
     11          6           0       -0.846451    0.523636    1.016475
     12          6           0       -2.642855    0.620113   -0.656370
     13          6           0       -2.834964   -0.546578    0.333468
     14          6           0       -2.651254   -1.913273   -0.327319
     15          6           0        1.570196    0.328105    0.234759
     16          6           0        0.584398   -1.596178    0.831624
     17          6           0        2.474898   -0.791351    0.120155
     18          6           0        3.841413   -0.565927   -0.328736
     19          6           0        3.172570    1.793803   -0.449622
     20          1           0       -0.666048    1.575909   -0.966555
     21          1           0       -0.648010    1.152270    1.936660
     22          1           0       -2.470382    0.237060   -1.697580
     23          1           0       -3.841152   -0.492323    0.834524
     24          1           0       -2.664623   -2.715490    0.456075
     25          1           0       -1.678105   -1.960665   -0.886533
     26          1           0       -2.563544    2.653123    0.801110
     27          1           0       -4.482019    1.023826   -1.065278
     28          1           0       -0.209591   -2.256114    1.202288
     29          1           0       -3.834237   -3.012752   -1.388321
     30          1           0        3.498596    2.830349   -0.688360
     31          1           0        5.044410    1.036173   -0.905194
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7273170      0.2303092      0.1924853
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       865.9552057484 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.211186523159     A.U. after   12 cycles
             Convg  =    0.6215D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000259368    0.000082032    0.000041541
      2        8           0.000059765    0.000023912   -0.000391520
      3        8          -0.000120028   -0.000084209    0.000080794
      4        8           0.000389872   -0.000391274    0.000335388
      5        8          -0.000017049    0.000057352    0.000093396
      6        7           0.000348243    0.000340011   -0.000126162
      7        7          -0.000364715    0.000028214    0.000028530
      8        7          -0.000004196    0.000063947   -0.000102395
      9        7          -0.000020696    0.000208208    0.000034916
     10        6          -0.000542677   -0.000317076    0.000071911
     11        6          -0.000131314   -0.000003773    0.000256399
     12        6           0.000416680    0.000294929   -0.000099135
     13        6           0.000406429   -0.000030112   -0.000149132
     14        6          -0.000268422    0.000033181   -0.000354484
     15        6          -0.000157816   -0.000330425    0.000055039
     16        6           0.000410146   -0.000470150    0.000009195
     17        6           0.000093280    0.000344172    0.000064282
     18        6          -0.000037202   -0.000298262   -0.000232509
     19        6           0.000112066   -0.000023441    0.000033865
     20        1          -0.000006290   -0.000073720    0.000129259
     21        1           0.000004266    0.000038787   -0.000003702
     22        1           0.000056076    0.000281397    0.000152758
     23        1          -0.000180961   -0.000034183   -0.000185554
     24        1          -0.000003783   -0.000042767    0.000304781
     25        1          -0.000140389    0.000008067    0.000416068
     26        1           0.000067547    0.000253170    0.000090538
     27        1           0.000069777   -0.000067161    0.000040757
     28        1           0.000139371    0.000039073   -0.000290432
     29        1          -0.000331843    0.000085656   -0.000339254
     30        1          -0.000007434    0.000000277    0.000032120
     31        1           0.000020667   -0.000015832    0.000002743
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000542677 RMS     0.000207601

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000426144 RMS     0.000156365
 Search for a local minimum.
 Step number  28 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   27   28
 DE= -2.27D-04 DEPred=-2.57D-04 R= 8.84D-01
 SS=  1.41D+00  RLast= 3.75D-01 DXNew= 2.8198D+00 1.1252D+00
 Trust test= 8.84D-01 RLast= 3.75D-01 DXMaxT set to 1.68D+00
     Eigenvalues ---    0.00064   0.00075   0.00271   0.00366   0.00848
     Eigenvalues ---    0.01225   0.01331   0.01433   0.01651   0.01684
     Eigenvalues ---    0.01994   0.02041   0.02119   0.02314   0.02374
     Eigenvalues ---    0.02456   0.02888   0.03361   0.03434   0.04121
     Eigenvalues ---    0.04453   0.05122   0.05394   0.05610   0.05930
     Eigenvalues ---    0.06153   0.06250   0.06455   0.07211   0.07421
     Eigenvalues ---    0.07724   0.08679   0.11046   0.11438   0.13358
     Eigenvalues ---    0.14317   0.15111   0.15983   0.16003   0.16036
     Eigenvalues ---    0.16326   0.17423   0.18364   0.18779   0.21592
     Eigenvalues ---    0.22376   0.22791   0.24140   0.24546   0.24617
     Eigenvalues ---    0.24838   0.25470   0.26454   0.27532   0.28873
     Eigenvalues ---    0.31646   0.32709   0.33559   0.34039   0.34133
     Eigenvalues ---    0.34265   0.34487   0.34708   0.34979   0.35936
     Eigenvalues ---    0.37102   0.38149   0.39344   0.41083   0.41700
     Eigenvalues ---    0.42932   0.44014   0.44070   0.45564   0.47126
     Eigenvalues ---    0.47777   0.49930   0.52478   0.52750   0.52936
     Eigenvalues ---    0.53663   0.55105   0.58624   0.60496   0.64531
     Eigenvalues ---    0.85429   0.985331000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-2.06268304D-05.
 DIIS coeffs:      2.95041     -3.56048      1.48697      0.05475      0.06835
 Iteration  1 RMS(Cart)=  0.01099292 RMS(Int)=  0.00010858
 Iteration  2 RMS(Cart)=  0.00010306 RMS(Int)=  0.00004744
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00004744
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70665  -0.00013  -0.00009   0.00021   0.00009   2.70674
    R2        2.70951  -0.00015   0.00009   0.00087   0.00096   2.71046
    R3        2.65165  -0.00035  -0.00009  -0.00076  -0.00085   2.65080
    R4        1.82838   0.00010  -0.00017   0.00041   0.00024   1.82862
    R5        2.67195   0.00007   0.00011   0.00060   0.00071   2.67266
    R6        1.82558   0.00001   0.00006  -0.00029  -0.00023   1.82535
    R7        2.68017   0.00003   0.00032   0.00013   0.00045   2.68062
    R8        1.82191   0.00008  -0.00011   0.00017   0.00006   1.82197
    R9        2.34085   0.00004  -0.00001   0.00010   0.00009   2.34093
   R10        2.73791  -0.00034  -0.00021  -0.00007  -0.00029   2.73763
   R11        2.63962   0.00010   0.00000   0.00038   0.00035   2.63998
   R12        2.67573  -0.00037   0.00051  -0.00096  -0.00048   2.67525
   R13        2.54504   0.00030  -0.00019   0.00067   0.00049   2.54553
   R14        2.63455  -0.00009   0.00006  -0.00033  -0.00023   2.63431
   R15        2.63276  -0.00009   0.00003  -0.00019  -0.00016   2.63259
   R16        2.50002  -0.00008   0.00007  -0.00032  -0.00025   2.49977
   R17        2.68781  -0.00015   0.00016  -0.00062  -0.00046   2.68735
   R18        2.61762   0.00006  -0.00022   0.00040   0.00018   2.61779
   R19        1.88111  -0.00002  -0.00004  -0.00010  -0.00013   1.88098
   R20        2.96265   0.00001  -0.00057   0.00059   0.00000   2.96265
   R21        2.91841   0.00030   0.00044   0.00070   0.00116   2.91958
   R22        2.12293  -0.00008   0.00020  -0.00006   0.00014   2.12307
   R23        2.13907  -0.00002   0.00006  -0.00023  -0.00017   2.13890
   R24        2.91401  -0.00035  -0.00080   0.00128   0.00051   2.91452
   R25        2.12171  -0.00006  -0.00011   0.00016   0.00004   2.12176
   R26        2.88964  -0.00042  -0.00023   0.00211   0.00189   2.89153
   R27        2.12660  -0.00024   0.00063  -0.00098  -0.00035   2.12625
   R28        2.11905   0.00018   0.00014   0.00034   0.00049   2.11954
   R29        2.12288  -0.00009  -0.00022   0.00064   0.00042   2.12330
   R30        2.72855   0.00013   0.00014  -0.00002   0.00013   2.72868
   R31        2.07296   0.00003   0.00007  -0.00003   0.00005   2.07301
   R32        2.75128   0.00005  -0.00014   0.00024   0.00010   2.75137
   R33        2.10237   0.00000   0.00005  -0.00001   0.00003   2.10240
    A1        1.93388  -0.00017  -0.00008   0.00060   0.00070   1.93458
    A2        1.89472  -0.00043   0.00058  -0.00192  -0.00134   1.89338
    A3        1.86043   0.00018   0.00008   0.00164   0.00172   1.86215
    A4        1.86499  -0.00011   0.00007   0.00032   0.00039   1.86538
    A5        2.21760   0.00012   0.00139  -0.00165  -0.00004   2.21756
    A6        2.21715  -0.00023  -0.00183   0.00136  -0.00029   2.21685
    A7        1.84600   0.00012  -0.00021   0.00021   0.00009   1.84609
    A8        1.83220  -0.00005  -0.00005  -0.00010  -0.00012   1.83209
    A9        1.98781  -0.00003   0.00021  -0.00020   0.00000   1.98781
   A10        2.12944   0.00001  -0.00010  -0.00006  -0.00015   2.12929
   A11        2.06065   0.00001  -0.00007   0.00043   0.00036   2.06101
   A12        2.09307  -0.00002   0.00016  -0.00037  -0.00021   2.09286
   A13        1.91093   0.00032  -0.00069   0.00149   0.00076   1.91169
   A14        1.99492  -0.00011   0.00044  -0.00238  -0.00198   1.99294
   A15        1.83166  -0.00003  -0.00037   0.00062   0.00028   1.83194
   A16        1.81948  -0.00029  -0.00038   0.00067   0.00041   1.81989
   A17        1.96482   0.00001   0.00069  -0.00054   0.00010   1.96492
   A18        1.94565   0.00012   0.00036   0.00010   0.00042   1.94607
   A19        1.91268  -0.00010  -0.00045  -0.00055  -0.00103   1.91165
   A20        1.87011   0.00025  -0.00017   0.00084   0.00074   1.87085
   A21        1.84560  -0.00017  -0.00031   0.00062   0.00030   1.84590
   A22        1.99830  -0.00042   0.00104  -0.00131  -0.00030   1.99801
   A23        1.89828   0.00027  -0.00012   0.00041   0.00031   1.89859
   A24        1.93260   0.00018  -0.00011   0.00012   0.00000   1.93260
   A25        1.88198  -0.00012   0.00042  -0.00222  -0.00183   1.88015
   A26        1.93470   0.00009   0.00057   0.00028   0.00079   1.93549
   A27        1.92636   0.00012  -0.00079   0.00054  -0.00020   1.92617
   A28        1.84710   0.00004  -0.00009   0.00057   0.00066   1.84776
   A29        1.93657   0.00005  -0.00039   0.00115   0.00072   1.93729
   A30        1.93509  -0.00020   0.00027  -0.00037  -0.00014   1.93495
   A31        1.88744   0.00020  -0.00023  -0.00097  -0.00107   1.88637
   A32        1.90813  -0.00035   0.00036  -0.00050  -0.00016   1.90797
   A33        1.83798   0.00011   0.00002  -0.00067  -0.00069   1.83729
   A34        1.96478  -0.00010   0.00078   0.00010   0.00084   1.96561
   A35        1.93983  -0.00010  -0.00010  -0.00031  -0.00043   1.93940
   A36        1.92081   0.00025  -0.00090   0.00223   0.00135   1.92217
   A37        1.85867  -0.00022  -0.00008   0.00188   0.00179   1.86047
   A38        1.94342   0.00025   0.00082  -0.00111  -0.00028   1.94314
   A39        1.90753   0.00027  -0.00095   0.00079  -0.00015   1.90738
   A40        1.91355  -0.00004  -0.00010   0.00078   0.00068   1.91423
   A41        1.93574  -0.00026   0.00054  -0.00187  -0.00133   1.93440
   A42        1.90489   0.00000  -0.00023  -0.00046  -0.00068   1.90421
   A43        2.27188   0.00005   0.00026  -0.00020   0.00009   2.27197
   A44        1.84613  -0.00010   0.00006  -0.00021  -0.00018   1.84595
   A45        2.16514   0.00005  -0.00033   0.00041   0.00010   2.16524
   A46        1.97584   0.00001   0.00007   0.00002   0.00007   1.97591
   A47        2.10755  -0.00002  -0.00040   0.00130   0.00094   2.10849
   A48        2.19968   0.00002   0.00029  -0.00135  -0.00102   2.19866
   A49        1.92450   0.00003   0.00002   0.00012   0.00016   1.92466
   A50        2.27285   0.00007  -0.00018   0.00033   0.00014   2.27300
   A51        2.08579  -0.00010   0.00016  -0.00045  -0.00030   2.08549
   A52        2.07166   0.00005  -0.00028   0.00050   0.00022   2.07188
   A53        2.23379  -0.00008   0.00024  -0.00074  -0.00050   2.23329
   A54        1.97773   0.00003   0.00003   0.00025   0.00028   1.97801
   A55        2.22043   0.00002   0.00001   0.00006   0.00008   2.22051
   A56        2.03330  -0.00001  -0.00021   0.00018  -0.00003   2.03327
   A57        2.02945  -0.00001   0.00020  -0.00024  -0.00005   2.02941
    D1       -1.81662   0.00034  -0.00042  -0.00206  -0.00248  -1.81909
    D2        0.36113  -0.00008   0.00046  -0.00347  -0.00300   0.35812
    D3        2.42334   0.00016   0.00010  -0.00260  -0.00249   2.42085
    D4       -0.27692   0.00013   0.00073  -0.00453  -0.00381  -0.28073
    D5        1.86788  -0.00008   0.00178  -0.00533  -0.00355   1.86433
    D6       -2.35208   0.00010   0.00092  -0.00334  -0.00242  -2.35450
    D7       -1.38994   0.00019  -0.00028   0.01355   0.01321  -1.37672
    D8        0.64344  -0.00003  -0.00097   0.01393   0.01302   0.65646
    D9        2.78032   0.00003  -0.00052   0.01305   0.01254   2.79286
   D10        3.00651   0.00003   0.00931  -0.00319   0.00603   3.01254
   D11       -1.26234   0.00006   0.00976  -0.00363   0.00619  -1.25615
   D12        0.88859  -0.00004   0.00992  -0.00353   0.00642   0.89501
   D13       -2.74780  -0.00036   0.00840  -0.02098  -0.01257  -2.76038
   D14       -0.66254  -0.00040   0.00870  -0.01950  -0.01080  -0.67334
   D15        1.44328  -0.00007   0.00834  -0.02026  -0.01193   1.43135
   D16        3.10808   0.00017  -0.00258   0.00448   0.00195   3.11003
   D17        1.00667   0.00021  -0.00272   0.00469   0.00195   1.00862
   D18       -1.16525   0.00007  -0.00324   0.00515   0.00192  -1.16334
   D19       -0.11937   0.00025  -0.00532   0.00314  -0.00215  -0.12152
   D20       -2.22078   0.00028  -0.00546   0.00335  -0.00215  -2.22293
   D21        1.89048   0.00014  -0.00598   0.00381  -0.00218   1.88830
   D22       -0.05136  -0.00001  -0.00191  -0.00398  -0.00573  -0.05708
   D23        3.08273  -0.00002  -0.00249  -0.00272  -0.00502   3.07771
   D24       -3.12176  -0.00006   0.00065  -0.00294  -0.00231  -3.12407
   D25        0.01233  -0.00007   0.00007  -0.00168  -0.00161   0.01072
   D26       -3.08426   0.00003   0.00086   0.00481   0.00587  -3.07838
   D27        0.04192   0.00015   0.00252   0.00226   0.00492   0.04683
   D28       -0.01383   0.00010  -0.00112   0.00361   0.00248  -0.01136
   D29        3.11234   0.00021   0.00054   0.00105   0.00152   3.11386
   D30        0.00885  -0.00008   0.00167  -0.00389  -0.00220   0.00665
   D31       -3.11636  -0.00020  -0.00007  -0.00120  -0.00121  -3.11757
   D32       -0.00051   0.00003  -0.00157   0.00268   0.00109   0.00058
   D33        3.13134   0.00004  -0.00034   0.00166   0.00133   3.13267
   D34        3.13272  -0.00004  -0.00056   0.00074   0.00019   3.13290
   D35       -0.00015  -0.00002   0.00011  -0.00072  -0.00063  -0.00079
   D36        0.00465   0.00002   0.00016  -0.00005   0.00012   0.00476
   D37       -3.13811   0.00004   0.00056   0.00042   0.00099  -3.13712
   D38        3.13531   0.00003  -0.00054   0.00190   0.00134   3.13665
   D39       -0.00381  -0.00002  -0.00071   0.00064  -0.00007  -0.00388
   D40       -0.01281   0.00003  -0.00069   0.00193   0.00124  -0.01158
   D41        3.13125  -0.00003  -0.00085   0.00067  -0.00017   3.13107
   D42       -0.00263   0.00001   0.00017   0.00005   0.00023  -0.00240
   D43        3.14012  -0.00001  -0.00023  -0.00042  -0.00064   3.13948
   D44       -3.13757   0.00001   0.00032   0.00002   0.00034  -3.13724
   D45        0.00518  -0.00001  -0.00009  -0.00045  -0.00053   0.00465
   D46        1.84719  -0.00011  -0.00144   0.00841   0.00698   1.85417
   D47       -2.31113  -0.00033  -0.00147   0.00748   0.00602  -2.30511
   D48       -0.15753  -0.00015  -0.00093   0.00714   0.00621  -0.15132
   D49       -0.29435   0.00002  -0.00137   0.01006   0.00870  -0.28566
   D50        1.83052  -0.00020  -0.00140   0.00913   0.00773   1.83825
   D51       -2.29907  -0.00001  -0.00085   0.00879   0.00792  -2.29114
   D52       -2.40578   0.00005  -0.00193   0.00981   0.00787  -2.39791
   D53       -0.28091  -0.00016  -0.00196   0.00888   0.00690  -0.27401
   D54        1.87269   0.00002  -0.00142   0.00853   0.00710   1.87978
   D55        0.11568  -0.00004   0.00342  -0.01378  -0.01035   0.10533
   D56       -1.95558  -0.00011   0.00260  -0.01330  -0.01069  -1.96627
   D57        2.22722   0.00007   0.00254  -0.01384  -0.01133   2.21590
   D58        2.20124   0.00010   0.00256  -0.01281  -0.01023   2.19100
   D59        0.12998   0.00002   0.00173  -0.01233  -0.01058   0.11940
   D60       -1.97040   0.00021   0.00168  -0.01288  -0.01121  -1.98161
   D61       -1.95778  -0.00001   0.00334  -0.01299  -0.00963  -1.96741
   D62        2.25415  -0.00008   0.00251  -0.01251  -0.00997   2.24417
   D63        0.15376   0.00010   0.00246  -0.01306  -0.01061   0.14316
   D64       -1.96108  -0.00003  -0.00234   0.01289   0.01054  -1.95054
   D65        2.21217   0.00034  -0.00316   0.01411   0.01094   2.22311
   D66        0.04825   0.00017  -0.00250   0.01136   0.00886   0.05711
   D67        0.07487  -0.00009  -0.00159   0.01073   0.00915   0.08402
   D68       -2.03507   0.00028  -0.00241   0.01195   0.00955  -2.02552
   D69        2.08420   0.00010  -0.00174   0.00919   0.00747   2.09167
   D70        2.17622  -0.00011  -0.00195   0.01227   0.01034   2.18656
   D71        0.06628   0.00026  -0.00277   0.01349   0.01074   0.07702
   D72       -2.09764   0.00008  -0.00210   0.01073   0.00866  -2.08898
   D73        3.01678   0.00018  -0.02779   0.00698  -0.02085   2.99593
   D74        0.91220   0.00003  -0.02868   0.00677  -0.02195   0.89025
   D75       -1.19266   0.00022  -0.02868   0.00803  -0.02069  -1.21336
   D76       -1.16836   0.00012  -0.02727   0.00548  -0.02176  -1.19012
   D77        3.01025  -0.00003  -0.02817   0.00527  -0.02287   2.98738
   D78        0.90539   0.00017  -0.02817   0.00653  -0.02161   0.88378
   D79        1.00605   0.00011  -0.02752   0.00682  -0.02069   0.98536
   D80       -1.09853  -0.00004  -0.02841   0.00661  -0.02179  -1.12032
   D81        3.07979   0.00015  -0.02841   0.00787  -0.02053   3.05926
   D82       -0.00774   0.00003   0.00093  -0.00057   0.00037  -0.00736
   D83       -3.14078   0.00002  -0.00015   0.00032   0.00016  -3.14063
   D84        3.12693   0.00002   0.00039   0.00059   0.00103   3.12795
   D85       -0.00612   0.00001  -0.00069   0.00147   0.00081  -0.00531
   D86        0.02085  -0.00006  -0.00058  -0.00164  -0.00224   0.01860
   D87       -3.12349   0.00001  -0.00040  -0.00023  -0.00067  -3.12416
   D88       -3.13125  -0.00005   0.00075  -0.00273  -0.00198  -3.13322
   D89        0.00760   0.00001   0.00093  -0.00132  -0.00041   0.00719
         Item               Value     Threshold  Converged?
 Maximum Force            0.000426     0.000450     YES
 RMS     Force            0.000156     0.000300     YES
 Maximum Displacement     0.054105     0.001800     NO 
 RMS     Displacement     0.010987     0.001200     NO 
 Predicted change in Energy=-1.629787D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.161897    0.249525    1.334244
      2          8           0        1.795708   -2.842153    0.338621
      3          8           0        3.933003   -1.810374   -0.607423
      4          8           0        4.157239    1.749860   -1.291790
      5          8           0       -4.358900    1.653340   -0.618380
      6          7           0       -0.075118    0.191703    0.606184
      7          7           0       -1.429835    2.045311    0.381022
      8          7           0       -1.747365   -1.566524   -0.111920
      9          7           0       -3.891009   -0.588387   -0.689864
     10          6           0        1.595858   -1.551543   -0.173313
     11          6           0        1.076305   -0.609840    0.967370
     12          6           0        2.884285   -0.864036   -0.677528
     13          6           0        3.139548    0.312374    0.286625
     14          6           0        3.050258    1.672756   -0.408133
     15          6           0       -1.315314   -0.270017    0.158545
     16          6           0       -0.208886    1.595629    0.729697
     17          6           0       -2.144008    0.904200    0.018932
     18          6           0       -3.519421    0.760722   -0.436572
     19          6           0       -3.005220   -1.638988   -0.514922
     20          1           0        0.847035   -1.680492   -1.000868
     21          1           0        0.828250   -1.205852    1.897069
     22          1           0        2.758721   -0.497406   -1.731314
     23          1           0        4.133810    0.205446    0.802378
     24          1           0        3.082174    2.491055    0.358277
     25          1           0        2.097837    1.758419   -0.998080
     26          1           0        2.635218   -2.854749    0.819700
     27          1           0        4.700058   -1.406580   -1.033575
     28          1           0        0.624146    2.209498    1.093848
     29          1           0        4.313889    2.685613   -1.463269
     30          1           0       -3.396867   -2.655930   -0.738964
     31          1           0       -4.820696   -0.768776   -0.996300
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.268613   0.000000
     3  O    3.339172   2.554916   0.000000
     4  O    3.623321   5.414947   3.632342   0.000000
     5  O    6.950124   7.681439   8.986272   8.543267   0.000000
     6  N    2.353221   3.574334   4.641787   4.893159   4.689000
     7  N    4.127228   5.856042   6.678575   5.839604   3.119594
     8  N    4.546620   3.792569   5.707151   6.874216   4.176618
     9  N    6.437140   6.202901   7.919293   8.402619   2.291151
    10  C    2.415983   1.402744   2.391169   4.325612   6.777057
    11  C    1.432345   2.428186   3.475914   4.490450   6.097380
    12  C    2.410205   2.475986   1.414313   2.971562   7.668402
    13  C    1.434315   3.429235   2.436176   2.365049   7.670981
    14  C    2.418812   4.745096   3.598771   1.418521   7.412166
    15  C    3.707180   4.040640   5.523064   6.011007   3.683249
    16  C    2.792505   4.885208   5.526662   4.813860   4.363858
    17  C    4.549666   5.445982   6.685155   6.491443   2.423453
    18  C    5.972812   6.467784   7.885325   7.787226   1.238768
    19  C    5.803877   5.022454   6.940955   7.961697   3.561260
    20  H    3.302510   2.010886   3.113658   4.775919   6.193746
    21  H    2.052683   2.458093   4.034529   5.476059   6.434981
    22  H    3.211191   3.272593   2.089487   2.683139   7.518301
    23  H    2.042857   3.869064   2.468075   2.602173   8.731613
    24  H    2.612256   5.486209   4.489853   2.104247   7.551503
    25  H    2.778597   4.800345   4.031964   2.080258   6.468745
    26  H    3.182028   0.967664   2.193546   5.289363   8.444443
    27  H    3.845973   3.518386   0.965934   3.213167   9.570799
    28  H    2.502791   5.240430   5.477430   4.287806   5.298281
    29  H    4.288552   6.335948   4.592543   0.964146   8.774775
    30  H    6.606036   5.306477   7.379652   8.762484   4.416996
    31  H    7.431351   7.060999   8.824024   9.329210   2.494539
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.306907   0.000000
     8  N    2.530503   3.659122   0.000000
     9  N    4.104790   3.760391   2.426104   0.000000
    10  C    2.537457   4.732807   3.343821   5.594659   0.000000
    11  C    1.448690   3.697887   3.170682   5.236515   1.567768
    12  C    3.394196   5.310033   4.718642   6.780909   1.544973
    13  C    3.232764   4.887867   5.250811   7.154972   2.463475
    14  C    3.604211   4.564296   5.796367   7.305705   3.544929
    15  C    1.397015   2.328809   1.393109   2.730450   3.198025
    16  C    1.415684   1.347035   3.615861   4.510334   3.738613
    17  C    2.265573   1.394018   2.505778   2.404625   4.478195
    18  C    3.643397   2.585537   2.943069   1.422086   5.619783
    19  C    3.632327   4.105923   1.322822   1.385275   4.614571
    20  H    2.634027   4.579887   2.744837   4.872215   1.123482
    21  H    2.106090   4.238797   3.286322   5.417092   2.234996
    22  H    3.737568   5.335857   4.906146   6.731404   2.211520
    23  H    4.213521   5.875098   6.209995   8.200894   3.237311
    24  H    3.913690   4.534030   6.325305   7.694598   4.339853
    25  H    3.122499   3.798513   5.160050   6.439625   3.447909
    26  H    4.083183   6.381824   4.662025   7.071550   1.940280
    27  H    5.295812   7.175808   6.514928   8.636782   3.224456
    28  H    2.190499   2.180347   4.619122   5.603250   4.085995
    29  H    5.455787   6.066445   7.526328   8.867783   5.196650
    30  H    4.577385   5.217783   2.073848   2.126340   5.144603
    31  H    5.100096   4.616713   3.296042   0.995370   6.516303
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.457457   0.000000
    13  C    2.360268   1.542300   0.000000
    14  C    3.316435   2.556449   1.530131   0.000000
    15  C    2.547454   4.323020   4.494595   4.811830   0.000000
    16  C    2.563650   4.194990   3.613180   3.452916   2.242996
    17  C    3.682698   5.375448   5.323333   5.268155   1.443956
    18  C    4.997018   6.611002   6.713114   6.632745   2.504930
    19  C    4.462643   5.942495   6.496804   6.902743   2.276712
    20  H    2.252292   2.218453   3.299207   4.055835   2.830094
    21  H    1.131858   3.312502   3.200100   4.305538   2.914296
    22  H    3.182147   1.122786   2.207453   2.558398   4.496780
    23  H    3.168635   2.212516   1.125162   2.189159   5.507589
    24  H    3.743001   3.516914   2.180614   1.121613   5.196278
    25  H    3.242711   2.756542   2.196970   1.123602   4.135449
    26  H    2.737084   2.503331   3.251028   4.709366   4.767040
    27  H    4.215466   1.928252   2.670753   3.548989   6.236796
    28  H    2.858166   4.206259   3.252374   2.903456   3.283945
    29  H    5.220150   3.906554   3.173873   1.932862   6.561551
    30  H    5.206470   6.532039   7.251716   7.772541   3.291044
    31  H    6.217386   7.712160   8.135126   8.261897   3.724262
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.174386   0.000000
    18  C    3.607893   1.455964   0.000000
    19  C    4.453235   2.737606   2.455432   0.000000
    20  H    3.852635   4.082519   5.034272   3.883006   0.000000
    21  H    3.207289   4.100491   5.311829   4.549813   2.936610
    22  H    4.386806   5.391160   6.532557   6.000486   2.363850
    23  H    4.560362   6.364985   7.772726   7.490190   4.196587
    24  H    3.430862   5.472315   6.870727   7.407839   4.923914
    25  H    2.886640   4.444913   5.732738   6.149553   3.659320
    26  H    5.282319   6.132856   7.247719   5.922316   2.809082
    27  H    6.018315   7.299911   8.521352   7.726209   3.862885
    28  H    1.096988   3.243751   4.648686   5.529130   4.423747
    29  H    5.143215   6.861106   8.131424   8.553998   5.594262
    30  H    5.513252   3.849492   3.432196   1.112545   4.362428
    31  H    5.462442   3.315751   2.084700   2.070012   5.740595
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.170585   0.000000
    23  H    3.757238   2.967232   0.000000
    24  H    4.595125   3.660862   2.554833   0.000000
    25  H    4.333664   2.462345   3.130265   1.829037   0.000000
    26  H    2.672961   3.475628   3.407473   5.384264   4.987427
    27  H    4.860027   2.254379   2.507985   4.443687   4.097564
    28  H    3.514461   4.457048   4.052026   2.581131   2.598346
    29  H    6.211686   3.552746   3.364047   2.207488   2.446829
    30  H    5.186811   6.598125   8.202091   8.347057   7.053042
    31  H    6.361856   7.619806   9.185180   8.655445   7.365651
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.129758   0.000000
    28  H    5.455838   5.849359   0.000000
    29  H    6.222981   4.132772   4.514392   0.000000
    30  H    6.233379   8.198040   6.572681   9.408106   0.000000
    31  H    7.952345   9.542166   6.548675   9.777091   2.377996
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.875986   -0.400986    1.385074
      2          8           0       -1.704866    2.690007    0.336115
      3          8           0       -3.759567    1.502225   -0.609915
      4          8           0       -3.741018   -2.076626   -1.230712
      5          8           0        4.742836   -1.403993   -0.482919
      6          7           0        0.359593   -0.207967    0.676145
      7          7           0        1.836087   -1.971422    0.497236
      8          7           0        1.919171    1.644198   -0.059143
      9          7           0        4.128540    0.800175   -0.599783
     10          6           0       -1.414955    1.406597   -0.150200
     11          6           0       -0.845903    0.521789    1.012207
     12          6           0       -2.649932    0.626374   -0.653217
     13          6           0       -2.836655   -0.547071    0.330070
     14          6           0       -2.650587   -1.910659   -0.338739
     15          6           0        1.571039    0.326912    0.231224
     16          6           0        0.584607   -1.597529    0.826635
     17          6           0        2.476911   -0.792095    0.120647
     18          6           0        3.844388   -0.565886   -0.325076
     19          6           0        3.173512    1.792700   -0.452123
     20          1           0       -0.667927    1.570183   -0.973243
     21          1           0       -0.647241    1.149334    1.932980
     22          1           0       -2.489712    0.250228   -1.698919
     23          1           0       -3.840996   -0.497135    0.834842
     24          1           0       -2.636125   -2.715544    0.442265
     25          1           0       -1.688644   -1.943470   -0.918456
     26          1           0       -2.548215    2.655473    0.809340
     27          1           0       -4.493886    1.040984   -1.035429
     28          1           0       -0.209682   -2.258696    1.194529
     29          1           0       -3.833723   -3.023599   -1.386359
     30          1           0        3.499338    2.829227   -0.691301
     31          1           0        5.047334    1.036314   -0.901141
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7275892      0.2300743      0.1921062
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       865.7655834768 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.211173484465     A.U. after   11 cycles
             Convg  =    0.9909D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000035283    0.000082949   -0.000201448
      2        8           0.000107773   -0.000223661   -0.000175964
      3        8          -0.000337983    0.000094091    0.000183571
      4        8           0.000120494   -0.000776751    0.000725515
      5        8           0.000001498    0.000019415    0.000013352
      6        7           0.000131097    0.000223358   -0.000311843
      7        7          -0.000059751   -0.000029771   -0.000146348
      8        7           0.000120915    0.000023437   -0.000007969
      9        7           0.000064366    0.000033589   -0.000008476
     10        6          -0.000261787    0.000130217   -0.000036851
     11        6           0.000129119    0.000233065   -0.000033325
     12        6           0.000507985    0.000435512   -0.000172403
     13        6           0.000093171    0.000073808   -0.000437114
     14        6          -0.000367004   -0.000366380   -0.000317151
     15        6          -0.000029013   -0.000101552    0.000138268
     16        6           0.000017141   -0.000196892    0.000256553
     17        6           0.000098825    0.000183072    0.000033237
     18        6          -0.000119663   -0.000057755   -0.000040495
     19        6          -0.000079357   -0.000073827    0.000027563
     20        1           0.000078300   -0.000055083    0.000151458
     21        1          -0.000010154    0.000040224    0.000037919
     22        1           0.000055731    0.000221348    0.000229830
     23        1          -0.000093145    0.000133482   -0.000196086
     24        1           0.000101841   -0.000259685    0.000257891
     25        1          -0.000040551    0.000031403    0.000494063
     26        1           0.000031926    0.000040863    0.000092237
     27        1          -0.000015677    0.000087779   -0.000018830
     28        1           0.000170941   -0.000037207   -0.000279804
     29        1          -0.000416241    0.000075154   -0.000233365
     30        1           0.000000978    0.000013606   -0.000009360
     31        1          -0.000037059    0.000002194   -0.000014623
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000776751 RMS     0.000208319

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001538240 RMS     0.000218855
 Search for a local minimum.
 Step number  29 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   27   28   29
 DE=  1.30D-05 DEPred=-1.63D-05 R=-8.00D-01
 Trust test=-8.00D-01 RLast= 8.81D-02 DXMaxT set to 8.38D-01
     Eigenvalues ---    0.00068   0.00075   0.00248   0.00353   0.00561
     Eigenvalues ---    0.00880   0.01227   0.01334   0.01651   0.01684
     Eigenvalues ---    0.02002   0.02041   0.02122   0.02356   0.02379
     Eigenvalues ---    0.02490   0.03078   0.03377   0.03583   0.04116
     Eigenvalues ---    0.04426   0.05142   0.05418   0.05619   0.05944
     Eigenvalues ---    0.06221   0.06267   0.06462   0.07250   0.07433
     Eigenvalues ---    0.07813   0.08716   0.11052   0.11459   0.13288
     Eigenvalues ---    0.14204   0.15104   0.15943   0.15990   0.16040
     Eigenvalues ---    0.16611   0.17394   0.18334   0.18856   0.21606
     Eigenvalues ---    0.22400   0.23378   0.24277   0.24544   0.24684
     Eigenvalues ---    0.24982   0.25524   0.26642   0.27578   0.28693
     Eigenvalues ---    0.32138   0.33526   0.33848   0.34125   0.34241
     Eigenvalues ---    0.34391   0.34681   0.34787   0.35591   0.36099
     Eigenvalues ---    0.37121   0.38439   0.39353   0.41092   0.42125
     Eigenvalues ---    0.42967   0.44023   0.44958   0.47045   0.47622
     Eigenvalues ---    0.49696   0.51548   0.52525   0.52807   0.52933
     Eigenvalues ---    0.53961   0.55357   0.58996   0.61238   0.64751
     Eigenvalues ---    0.85408   0.985481000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-2.99095223D-05.
 DIIS coeffs:      1.82462      1.80604     -4.33866      1.67569      0.03232
 Iteration  1 RMS(Cart)=  0.01162566 RMS(Int)=  0.00022738
 Iteration  2 RMS(Cart)=  0.00022152 RMS(Int)=  0.00004247
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00004247
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70674  -0.00029   0.00012  -0.00024  -0.00014   2.70660
    R2        2.71046  -0.00064   0.00037   0.00042   0.00077   2.71123
    R3        2.65080   0.00016  -0.00055   0.00037  -0.00018   2.65062
    R4        1.82862   0.00007   0.00023   0.00025   0.00048   1.82910
    R5        2.67266  -0.00038   0.00081  -0.00092  -0.00012   2.67255
    R6        1.82535   0.00003  -0.00027  -0.00022  -0.00049   1.82486
    R7        2.68062  -0.00058   0.00063  -0.00137  -0.00074   2.67988
    R8        1.82197   0.00005  -0.00002   0.00026   0.00024   1.82221
    R9        2.34093   0.00001   0.00002   0.00014   0.00016   2.34109
   R10        2.73763  -0.00014  -0.00032   0.00042   0.00010   2.73773
   R11        2.63998  -0.00005   0.00007   0.00039   0.00044   2.64041
   R12        2.67525  -0.00024   0.00047  -0.00131  -0.00086   2.67439
   R13        2.54553   0.00009   0.00004   0.00088   0.00093   2.54646
   R14        2.63431  -0.00004   0.00006  -0.00057  -0.00047   2.63385
   R15        2.63259  -0.00002  -0.00001  -0.00022  -0.00023   2.63236
   R16        2.49977   0.00008  -0.00011  -0.00002  -0.00013   2.49964
   R17        2.68735   0.00000  -0.00012  -0.00036  -0.00047   2.68688
   R18        2.61779   0.00004  -0.00009   0.00053   0.00044   2.61823
   R19        1.88098   0.00004  -0.00015   0.00010  -0.00004   1.88093
   R20        2.96265  -0.00002  -0.00028   0.00040   0.00013   2.96278
   R21        2.91958   0.00000   0.00060   0.00062   0.00125   2.92082
   R22        2.12307  -0.00016   0.00041  -0.00086  -0.00045   2.12262
   R23        2.13890   0.00001  -0.00018  -0.00007  -0.00025   2.13865
   R24        2.91452  -0.00078   0.00006  -0.00043  -0.00037   2.91415
   R25        2.12176  -0.00015  -0.00009  -0.00015  -0.00024   2.12152
   R26        2.89153  -0.00154   0.00069  -0.00096  -0.00027   2.89126
   R27        2.12625  -0.00018  -0.00005  -0.00113  -0.00117   2.12508
   R28        2.11954  -0.00001   0.00038  -0.00011   0.00027   2.11982
   R29        2.12330  -0.00022   0.00031   0.00029   0.00060   2.12390
   R30        2.72868   0.00007   0.00012   0.00018   0.00031   2.72899
   R31        2.07301   0.00002   0.00021  -0.00014   0.00008   2.07308
   R32        2.75137   0.00010  -0.00012   0.00060   0.00049   2.75186
   R33        2.10240  -0.00001   0.00006  -0.00004   0.00003   2.10243
    A1        1.93458  -0.00029  -0.00044   0.00033  -0.00006   1.93452
    A2        1.89338  -0.00004  -0.00094  -0.00048  -0.00142   1.89196
    A3        1.86215  -0.00015   0.00093   0.00035   0.00128   1.86343
    A4        1.86538  -0.00036  -0.00018  -0.00158  -0.00176   1.86362
    A5        2.21756   0.00008   0.00194  -0.00357  -0.00140   2.21616
    A6        2.21685  -0.00016  -0.00249   0.00333   0.00104   2.21789
    A7        1.84609   0.00009  -0.00013   0.00022   0.00018   1.84627
    A8        1.83209  -0.00003  -0.00012   0.00006  -0.00004   1.83205
    A9        1.98781  -0.00002   0.00016  -0.00018  -0.00002   1.98778
   A10        2.12929   0.00003  -0.00018   0.00013  -0.00005   2.12924
   A11        2.06101  -0.00002   0.00019   0.00015   0.00034   2.06135
   A12        2.09286  -0.00001  -0.00001  -0.00028  -0.00029   2.09257
   A13        1.91169   0.00033  -0.00092   0.00228   0.00133   1.91302
   A14        1.99294   0.00006  -0.00087  -0.00199  -0.00289   1.99005
   A15        1.83194  -0.00009  -0.00010   0.00044   0.00036   1.83229
   A16        1.81989  -0.00035   0.00009  -0.00049  -0.00031   1.81958
   A17        1.96492   0.00001   0.00047  -0.00027   0.00016   1.96508
   A18        1.94607   0.00007   0.00131   0.00005   0.00134   1.94740
   A19        1.91165  -0.00001  -0.00118   0.00122   0.00002   1.91167
   A20        1.87085   0.00022  -0.00030   0.00076   0.00051   1.87136
   A21        1.84590  -0.00019  -0.00002   0.00044   0.00041   1.84630
   A22        1.99801  -0.00043   0.00035  -0.00196  -0.00162   1.99638
   A23        1.89859   0.00024   0.00072  -0.00037   0.00036   1.89894
   A24        1.93260   0.00018   0.00035   0.00014   0.00049   1.93309
   A25        1.88015   0.00003  -0.00059  -0.00236  -0.00295   1.87720
   A26        1.93549  -0.00005   0.00044  -0.00046  -0.00007   1.93543
   A27        1.92617   0.00010  -0.00045   0.00207   0.00167   1.92783
   A28        1.84776  -0.00001   0.00010   0.00030   0.00048   1.84824
   A29        1.93729   0.00002   0.00145   0.00011   0.00154   1.93884
   A30        1.93495  -0.00010  -0.00094   0.00018  -0.00079   1.93417
   A31        1.88637   0.00043  -0.00121   0.00056  -0.00060   1.88577
   A32        1.90797  -0.00051   0.00041  -0.00254  -0.00214   1.90583
   A33        1.83729   0.00013  -0.00009  -0.00001  -0.00012   1.83717
   A34        1.96561  -0.00018  -0.00116   0.00071  -0.00046   1.96515
   A35        1.93940  -0.00007   0.00058  -0.00029   0.00030   1.93970
   A36        1.92217   0.00022   0.00146   0.00143   0.00290   1.92507
   A37        1.86047  -0.00080   0.00138  -0.00117   0.00021   1.86068
   A38        1.94314   0.00045   0.00006  -0.00173  -0.00167   1.94147
   A39        1.90738   0.00045   0.00065   0.00264   0.00330   1.91068
   A40        1.91423  -0.00006   0.00070   0.00096   0.00166   1.91589
   A41        1.93440  -0.00004  -0.00258  -0.00093  -0.00351   1.93089
   A42        1.90421  -0.00001  -0.00024   0.00018  -0.00005   1.90416
   A43        2.27197   0.00000   0.00027  -0.00049  -0.00019   2.27178
   A44        1.84595  -0.00005   0.00001  -0.00015  -0.00018   1.84578
   A45        2.16524   0.00005  -0.00028   0.00066   0.00039   2.16563
   A46        1.97591   0.00001   0.00005  -0.00007  -0.00003   1.97587
   A47        2.10849  -0.00011  -0.00004   0.00171   0.00171   2.11020
   A48        2.19866   0.00010  -0.00008  -0.00161  -0.00165   2.19701
   A49        1.92466  -0.00001   0.00013  -0.00009   0.00007   1.92473
   A50        2.27300   0.00006  -0.00019   0.00074   0.00055   2.27354
   A51        2.08549  -0.00004   0.00006  -0.00066  -0.00061   2.08488
   A52        2.07188   0.00002  -0.00012   0.00054   0.00042   2.07230
   A53        2.23329  -0.00002  -0.00003  -0.00075  -0.00078   2.23252
   A54        1.97801  -0.00001   0.00015   0.00021   0.00035   1.97837
   A55        2.22051  -0.00002   0.00010  -0.00015  -0.00005   2.22045
   A56        2.03327   0.00002  -0.00015   0.00027   0.00011   2.03338
   A57        2.02941   0.00000   0.00006  -0.00012  -0.00006   2.02935
    D1       -1.81909   0.00036   0.00500  -0.00301   0.00199  -1.81711
    D2        0.35812  -0.00003   0.00450  -0.00418   0.00033   0.35845
    D3        2.42085   0.00019   0.00475  -0.00342   0.00134   2.42219
    D4       -0.28073   0.00013  -0.01019   0.00616  -0.00404  -0.28477
    D5        1.86433  -0.00014  -0.01212   0.00582  -0.00630   1.85803
    D6       -2.35450  -0.00006  -0.01027   0.00623  -0.00403  -2.35853
    D7       -1.37672   0.00015  -0.00014   0.00980   0.00962  -1.36711
    D8        0.65646  -0.00004  -0.00120   0.00949   0.00833   0.66479
    D9        2.79286   0.00002  -0.00015   0.00867   0.00852   2.80138
   D10        3.01254   0.00005   0.00004  -0.00803  -0.00805   3.00449
   D11       -1.25615   0.00003   0.00005  -0.00928  -0.00920  -1.26534
   D12        0.89501  -0.00006  -0.00118  -0.00792  -0.00908   0.88594
   D13       -2.76038  -0.00024  -0.01468  -0.04434  -0.05902  -2.81939
   D14       -0.67334  -0.00055  -0.01294  -0.04487  -0.05781  -0.73115
   D15        1.43135   0.00002  -0.01274  -0.04400  -0.05675   1.37460
   D16        3.11003   0.00019   0.00288   0.00851   0.01142   3.12145
   D17        1.00862   0.00020   0.00391   0.00796   0.01185   1.02047
   D18       -1.16334   0.00008   0.00262   0.00948   0.01211  -1.15123
   D19       -0.12152   0.00024   0.00018   0.00816   0.00836  -0.11316
   D20       -2.22293   0.00025   0.00121   0.00761   0.00879  -2.21414
   D21        1.88830   0.00014  -0.00008   0.00914   0.00905   1.89735
   D22       -0.05708   0.00003  -0.00435  -0.00077  -0.00494  -0.06203
   D23        3.07771   0.00004  -0.00451   0.00232  -0.00199   3.07572
   D24       -3.12407   0.00000  -0.00177  -0.00066  -0.00246  -3.12653
   D25        0.01072   0.00001  -0.00193   0.00242   0.00050   0.01121
   D26       -3.07838  -0.00008   0.00344  -0.00177   0.00188  -3.07650
   D27        0.04683   0.00015   0.00379   0.00002   0.00396   0.05080
   D28       -0.01136  -0.00003   0.00153  -0.00226  -0.00074  -0.01209
   D29        3.11386   0.00020   0.00188  -0.00047   0.00134   3.11520
   D30        0.00665   0.00005  -0.00040   0.00103   0.00064   0.00729
   D31       -3.11757  -0.00020  -0.00076  -0.00091  -0.00160  -3.11916
   D32        0.00058  -0.00004  -0.00087   0.00059  -0.00030   0.00028
   D33        3.13267  -0.00002   0.00118  -0.00075   0.00044   3.13311
   D34        3.13290   0.00000  -0.00038   0.00244   0.00206   3.13497
   D35       -0.00079  -0.00002  -0.00020  -0.00114  -0.00137  -0.00216
   D36        0.00476   0.00002  -0.00014   0.00114   0.00101   0.00578
   D37       -3.13712   0.00000   0.00117  -0.00102   0.00016  -3.13696
   D38        3.13665   0.00000   0.00011   0.00100   0.00109   3.13775
   D39       -0.00388   0.00000  -0.00109   0.00266   0.00156  -0.00232
   D40       -0.01158   0.00000   0.00035   0.00049   0.00083  -0.01074
   D41        3.13107   0.00000  -0.00085   0.00215   0.00130   3.13238
   D42       -0.00240  -0.00001   0.00085  -0.00210  -0.00124  -0.00364
   D43        3.13948   0.00001  -0.00045   0.00006  -0.00039   3.13910
   D44       -3.13724  -0.00001   0.00060  -0.00158  -0.00098  -3.13822
   D45        0.00465   0.00001  -0.00070   0.00057  -0.00013   0.00452
   D46        1.85417  -0.00006   0.00159  -0.00089   0.00071   1.85488
   D47       -2.30511  -0.00020   0.00010  -0.00005   0.00005  -2.30505
   D48       -0.15132  -0.00006   0.00161  -0.00191  -0.00031  -0.15162
   D49       -0.28566  -0.00010   0.00306   0.00055   0.00361  -0.28204
   D50        1.83825  -0.00024   0.00156   0.00139   0.00296   1.84121
   D51       -2.29114  -0.00010   0.00307  -0.00047   0.00260  -2.28855
   D52       -2.39791   0.00003   0.00116   0.00094   0.00210  -2.39581
   D53       -0.27401  -0.00010  -0.00034   0.00179   0.00145  -0.27256
   D54        1.87978   0.00004   0.00117  -0.00008   0.00108   1.88087
   D55        0.10533  -0.00009  -0.00690  -0.00008  -0.00697   0.09836
   D56       -1.96627  -0.00005  -0.00717   0.00148  -0.00568  -1.97195
   D57        2.21590   0.00006  -0.00689   0.00103  -0.00588   2.21002
   D58        2.19100   0.00011  -0.00845   0.00130  -0.00712   2.18388
   D59        0.11940   0.00015  -0.00871   0.00286  -0.00583   0.11358
   D60       -1.98161   0.00026  -0.00844   0.00241  -0.00603  -1.98765
   D61       -1.96741  -0.00006  -0.00713   0.00070  -0.00640  -1.97381
   D62        2.24417  -0.00002  -0.00739   0.00226  -0.00510   2.23907
   D63        0.14316   0.00009  -0.00712   0.00181  -0.00531   0.13785
   D64       -1.95054  -0.00017   0.01204  -0.00263   0.00941  -1.94113
   D65        2.22311   0.00029   0.01308  -0.00028   0.01279   2.23590
   D66        0.05711   0.00019   0.01156  -0.00248   0.00908   0.06620
   D67        0.08402  -0.00017   0.01164  -0.00549   0.00616   0.09017
   D68       -2.02552   0.00030   0.01267  -0.00314   0.00953  -2.01599
   D69        2.09167   0.00020   0.01116  -0.00534   0.00583   2.09750
   D70        2.18656  -0.00020   0.01294  -0.00509   0.00788   2.19443
   D71        0.07702   0.00026   0.01398  -0.00273   0.01125   0.08827
   D72       -2.08898   0.00016   0.01246  -0.00494   0.00755  -2.08143
   D73        2.99593   0.00009   0.00997  -0.00155   0.00842   3.00434
   D74        0.89025   0.00006   0.00869   0.00068   0.00936   0.89961
   D75       -1.21336   0.00013   0.01017   0.00042   0.01058  -1.20277
   D76       -1.19012   0.00016   0.00802  -0.00213   0.00590  -1.18423
   D77        2.98738   0.00013   0.00673   0.00010   0.00684   2.99422
   D78        0.88378   0.00020   0.00821  -0.00016   0.00806   0.89184
   D79        0.98536   0.00010   0.00904  -0.00089   0.00816   0.99352
   D80       -1.12032   0.00007   0.00776   0.00134   0.00910  -1.11122
   D81        3.05926   0.00014   0.00924   0.00108   0.01032   3.06958
   D82       -0.00736   0.00002   0.00180  -0.00195  -0.00013  -0.00750
   D83       -3.14063   0.00000   0.00000  -0.00078  -0.00079  -3.14141
   D84        3.12795   0.00003   0.00165   0.00089   0.00259   3.13055
   D85       -0.00531   0.00001  -0.00015   0.00206   0.00194  -0.00337
   D86        0.01860  -0.00002  -0.00279   0.00065  -0.00215   0.01645
   D87       -3.12416  -0.00003  -0.00145  -0.00119  -0.00268  -3.12684
   D88       -3.13322   0.00000  -0.00057  -0.00079  -0.00136  -3.13458
   D89        0.00719   0.00000   0.00077  -0.00263  -0.00188   0.00531
         Item               Value     Threshold  Converged?
 Maximum Force            0.001538     0.000450     NO 
 RMS     Force            0.000219     0.000300     YES
 Maximum Displacement     0.084998     0.001800     NO 
 RMS     Displacement     0.011622     0.001200     NO 
 Predicted change in Energy=-5.504900D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.161703    0.243252    1.338486
      2          8           0        1.795401   -2.843783    0.323074
      3          8           0        3.936905   -1.813332   -0.594125
      4          8           0        4.149954    1.754137   -1.286169
      5          8           0       -4.356544    1.656719   -0.617291
      6          7           0       -0.072279    0.191021    0.600770
      7          7           0       -1.424068    2.046408    0.372720
      8          7           0       -1.748936   -1.566198   -0.109422
      9          7           0       -3.892024   -0.585924   -0.686293
     10          6           0        1.598683   -1.549584   -0.180689
     11          6           0        1.076780   -0.613318    0.963487
     12          6           0        2.892634   -0.862937   -0.673832
     13          6           0        3.142791    0.311406    0.293858
     14          6           0        3.047937    1.673080   -0.397306
     15          6           0       -1.314809   -0.269902    0.158087
     16          6           0       -0.202837    1.595137    0.720259
     17          6           0       -2.141437    0.905742    0.016549
     18          6           0       -3.518233    0.762828   -0.435771
     19          6           0       -3.007522   -1.637704   -0.510078
     20          1           0        0.853248   -1.671753   -1.011999
     21          1           0        0.824301   -1.213552    1.889110
     22          1           0        2.777580   -0.493884   -1.727837
     23          1           0        4.135053    0.205336    0.812280
     24          1           0        3.083299    2.491114    0.369447
     25          1           0        2.090112    1.755835   -0.979474
     26          1           0        2.629588   -2.857120    0.813802
     27          1           0        4.707790   -1.416493   -1.019316
     28          1           0        0.631855    2.210165    1.078731
     29          1           0        4.268910    2.687380   -1.497660
     30          1           0       -3.401034   -2.654492   -0.731616
     31          1           0       -4.822200   -0.765784   -0.991480
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.270325   0.000000
     3  O    3.334046   2.547376   0.000000
     4  O    3.622807   5.410586   3.640212   0.000000
     5  O    6.950575   7.680184   8.990166   8.533311   0.000000
     6  N    2.353217   3.574266   4.638832   4.881713   4.689015
     7  N    4.128175   5.855033   6.676257   5.822976   3.119519
     8  N    4.545728   3.792308   5.711812   6.870681   4.176690
     9  N    6.436993   6.201899   7.925096   8.396973   2.291285
    10  C    2.416433   1.402649   2.389095   4.318060   6.777590
    11  C    1.432269   2.429304   3.470807   4.484439   6.096961
    12  C    2.409842   2.474164   1.414251   2.967303   7.674793
    13  C    1.434721   3.430966   2.435906   2.364812   7.673336
    14  C    2.417186   4.742345   3.603341   1.418129   7.407766
    15  C    3.707129   4.040482   5.525260   6.003853   3.683100
    16  C    2.792999   4.884130   5.521117   4.795605   4.364186
    17  C    4.550102   5.445327   6.686743   6.480621   2.423307
    18  C    5.973242   6.466699   7.889281   7.778622   1.238853
    19  C    5.803108   5.021637   6.947156   7.958414   3.561541
    20  H    3.302133   2.010901   3.115061   4.762369   6.194873
    21  H    2.052829   2.460317   4.026722   5.472617   6.431303
    22  H    3.213255   3.270005   2.090521   2.670595   7.533533
    23  H    2.042655   3.874328   2.468249   2.608160   8.732549
    24  H    2.615580   5.488347   4.492813   2.102845   7.551234
    25  H    2.768748   4.789568   4.037089   2.082550   6.457583
    26  H    3.179075   0.967916   2.186511   5.290092   8.439717
    27  H    3.846627   3.510153   0.965677   3.230369   9.579583
    28  H    2.505325   5.240921   5.469034   4.263536   5.297822
    29  H    4.296255   6.326695   4.602500   0.964273   8.731309
    30  H    6.605020   5.305765   7.387273   8.761333   4.417307
    31  H    7.431138   7.059659   8.830469   9.323969   2.495070
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.306903   0.000000
     8  N    2.530488   3.659088   0.000000
     9  N    4.104951   3.760518   2.426220   0.000000
    10  C    2.536238   4.730163   3.348419   5.597512   0.000000
    11  C    1.448745   3.698295   3.169193   5.235603   1.567838
    12  C    3.395018   5.309753   4.728351   6.790322   1.545633
    13  C    3.231929   4.885965   5.255190   7.159227   2.464295
    14  C    3.595609   4.553146   5.795324   7.304086   3.540172
    15  C    1.397247   2.328798   1.392986   2.730363   3.200124
    16  C    1.415226   1.347529   3.615637   4.510601   3.734495
    17  C    2.265735   1.393771   2.506075   2.404914   4.478396
    18  C    3.643621   2.585878   2.943005   1.421835   5.620956
    19  C    3.632336   4.106013   1.322753   1.385509   4.618808
    20  H    2.632024   4.574750   2.756292   4.878802   1.123243
    21  H    2.106301   4.240512   3.277200   5.410208   2.235320
    22  H    3.743421   5.340343   4.925288   6.751066   2.213134
    23  H    4.212670   5.872528   6.213630   8.204010   3.240201
    24  H    3.911727   4.529252   6.327842   7.696615   4.339813
    25  H    3.101894   3.776549   5.150843   6.430843   3.435892
    26  H    4.078804   6.377403   4.657285   7.066827   1.939440
    27  H    5.296965   7.178379   6.522241   8.646245   3.222973
    28  H    2.191163   2.179928   4.619609   5.603473   4.081251
    29  H    5.429653   6.026538   7.498973   8.830270   5.178454
    30  H    4.577423   5.217894   2.073870   2.126522   5.149904
    31  H    5.100244   4.617009   3.296004   0.995348   6.519162
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.457732   0.000000
    13  C    2.360491   1.542104   0.000000
    14  C    3.311318   2.555772   1.529987   0.000000
    15  C    2.546822   4.329706   4.497394   4.808034   0.000000
    16  C    2.563952   4.191367   3.608741   3.438395   2.242965
    17  C    3.682547   5.380216   5.324773   5.262099   1.444121
    18  C    4.996583   6.618081   6.716054   6.629074   2.504850
    19  C    4.461197   5.953059   6.501668   6.902361   2.276533
    20  H    2.252287   2.219828   3.298514   4.047519   2.834565
    21  H    1.131727   3.312039   3.200893   4.301732   2.909074
    22  H    3.185939   1.122659   2.206609   2.557174   4.511599
    23  H    3.169557   2.212090   1.124542   2.190706   5.509521
    24  H    3.743861   3.517733   2.181830   1.121758   5.197234
    25  H    3.227200   2.755980   2.194512   1.123920   4.122032
    26  H    2.732814   2.501802   3.251657   4.707920   4.762555
    27  H    4.214360   1.928879   2.675683   3.561947   6.242808
    28  H    2.860646   4.198399   3.244397   2.881770   3.284482
    29  H    5.209754   3.895841   3.181656   1.931414   6.531840
    30  H    5.204861   6.543948   7.257396   7.773600   3.290923
    31  H    6.216358   7.721982   8.139627   8.260760   3.724137
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.174545   0.000000
    18  C    3.608462   1.456222   0.000000
    19  C    4.453229   2.737983   2.455382   0.000000
    20  H    3.845596   4.082833   5.036771   3.893408   0.000000
    21  H    3.210912   4.097987   5.307424   4.540801   2.937213
    22  H    4.386350   5.403569   6.548741   6.021516   2.367034
    23  H    4.556018   6.365382   7.774395   7.494118   4.197821
    24  H    3.424110   5.471363   6.871359   7.410722   4.920466
    25  H    2.858764   4.429529   5.721469   6.141849   3.644070
    26  H    5.277687   6.128412   7.243008   5.917486   2.809632
    27  H    6.017499   7.306005   8.529796   7.735263   3.862992
    28  H    1.097029   3.243594   4.648842   5.529509   4.414686
    29  H    5.109665   6.823460   8.091421   8.522213   5.559195
    30  H    5.513234   3.849883   3.432104   1.112560   4.375306
    31  H    5.462831   3.316114   2.084658   2.070036   5.747340
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.173191   0.000000
    23  H    3.759505   2.963754   0.000000
    24  H    4.597499   3.660912   2.554813   0.000000
    25  H    4.318369   2.468581   3.129890   1.829383   0.000000
    26  H    2.667708   3.473717   3.412486   5.385807   4.978576
    27  H    4.856090   2.253646   2.512588   4.453878   4.113087
    28  H    3.523576   4.448914   4.045088   2.567410   2.563033
    29  H    6.209091   3.521007   3.393271   2.220424   2.425583
    30  H    5.176676   6.620872   8.206999   8.350819   7.047347
    31  H    6.354627   7.640210   9.188526   8.657738   7.357905
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.123243   0.000000
    28  H    5.453303   5.845314   0.000000
    29  H    6.226693   4.154901   4.482599   0.000000
    30  H    6.228787   8.207828   6.573160   9.378190   0.000000
    31  H    7.947445   9.552220   6.548952   9.738010   2.377911
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.875967   -0.395584    1.387802
      2          8           0       -1.705856    2.690314    0.318540
      3          8           0       -3.763623    1.502313   -0.599812
      4          8           0       -3.730214   -2.083272   -1.227195
      5          8           0        4.742996   -1.403852   -0.478534
      6          7           0        0.357390   -0.206986    0.670742
      7          7           0        1.832571   -1.971383    0.490348
      8          7           0        1.920433    1.645625   -0.055965
      9          7           0        4.130380    0.801005   -0.593825
     10          6           0       -1.417619    1.403369   -0.159076
     11          6           0       -0.846728    0.524907    1.007330
     12          6           0       -2.657356    0.622779   -0.651735
     13          6           0       -2.838927   -0.548111    0.335248
     14          6           0       -2.645778   -1.912565   -0.329449
     15          6           0        1.571055    0.328161    0.231498
     16          6           0        0.580212   -1.596817    0.817656
     17          6           0        2.475906   -0.791780    0.119868
     18          6           0        3.844890   -0.565049   -0.321787
     19          6           0        3.175691    1.794125   -0.445771
     20          1           0       -0.673052    1.560273   -0.985319
     21          1           0       -0.644984    1.157254    1.923978
     22          1           0       -2.506474    0.243386   -1.697516
     23          1           0       -3.841619   -0.499495    0.842041
     24          1           0       -2.634686   -2.717218    0.452057
     25          1           0       -1.678311   -1.941377   -0.900740
     26          1           0       -2.544339    2.656521    0.800895
     27          1           0       -4.501604    1.047115   -1.024914
     28          1           0       -0.215337   -2.259872    1.179501
     29          1           0       -3.784221   -3.026040   -1.422371
     30          1           0        3.502734    2.830858   -0.682449
     31          1           0        5.049706    1.037299   -0.893362
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7283059      0.2302377      0.1920943
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       865.9023459594 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.211240038882     A.U. after   12 cycles
             Convg  =    0.7415D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000127596   -0.000105295   -0.000200180
      2        8           0.000095234   -0.000157930    0.000045501
      3        8          -0.000146264    0.000088253    0.000043424
      4        8           0.000235714   -0.000662545    0.000625452
      5        8           0.000040584   -0.000110698    0.000017580
      6        7          -0.000075987   -0.000012696   -0.000186933
      7        7           0.000278256   -0.000126261    0.000031404
      8        7           0.000106388   -0.000054195    0.000127911
      9        7           0.000165449   -0.000205016    0.000061293
     10        6           0.000128636    0.000392153    0.000022280
     11        6           0.000157603    0.000301250   -0.000230126
     12        6           0.000242499    0.000305841   -0.000207112
     13        6          -0.000409908    0.000057065   -0.000207878
     14        6          -0.000697118   -0.000511554   -0.000405809
     15        6           0.000143379    0.000238796    0.000041560
     16        6          -0.000436410    0.000253067    0.000009895
     17        6           0.000013133   -0.000159043   -0.000013993
     18        6          -0.000020536    0.000274457   -0.000042488
     19        6          -0.000192807    0.000028803   -0.000101571
     20        1           0.000045456   -0.000040036    0.000074896
     21        1          -0.000009103    0.000026860    0.000065021
     22        1           0.000055190    0.000072786    0.000198779
     23        1           0.000179465    0.000251819   -0.000108309
     24        1           0.000162564   -0.000329794    0.000270373
     25        1           0.000097335    0.000221871    0.000457647
     26        1          -0.000154580   -0.000201397    0.000110758
     27        1           0.000060880    0.000220963   -0.000077822
     28        1           0.000183241   -0.000166097   -0.000172596
     29        1          -0.000315219    0.000046696   -0.000250054
     30        1           0.000000320    0.000034095   -0.000001769
     31        1          -0.000060989    0.000027782    0.000002867
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000697118 RMS     0.000219049

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001382534 RMS     0.000211779
 Search for a local minimum.
 Step number  30 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30
 DE= -6.66D-05 DEPred=-5.50D-05 R= 1.21D+00
 SS=  1.41D+00  RLast= 1.15D-01 DXNew= 1.4099D+00 3.4498D-01
 Trust test= 1.21D+00 RLast= 1.15D-01 DXMaxT set to 8.38D-01
     Eigenvalues ---    0.00065   0.00083   0.00150   0.00304   0.00432
     Eigenvalues ---    0.00887   0.01228   0.01335   0.01655   0.01685
     Eigenvalues ---    0.02004   0.02041   0.02124   0.02358   0.02401
     Eigenvalues ---    0.02499   0.03088   0.03389   0.03595   0.04121
     Eigenvalues ---    0.04498   0.05139   0.05420   0.05661   0.05988
     Eigenvalues ---    0.06250   0.06358   0.06492   0.07351   0.07479
     Eigenvalues ---    0.08311   0.08801   0.11131   0.11518   0.13513
     Eigenvalues ---    0.14656   0.15124   0.15982   0.16039   0.16225
     Eigenvalues ---    0.16646   0.17396   0.18407   0.18919   0.21985
     Eigenvalues ---    0.22441   0.23324   0.24342   0.24543   0.24731
     Eigenvalues ---    0.25416   0.26187   0.26962   0.27582   0.29604
     Eigenvalues ---    0.32136   0.33525   0.33846   0.34124   0.34249
     Eigenvalues ---    0.34532   0.34773   0.34887   0.35549   0.36043
     Eigenvalues ---    0.37823   0.38486   0.39386   0.41090   0.42099
     Eigenvalues ---    0.43024   0.44256   0.44960   0.47053   0.47729
     Eigenvalues ---    0.49677   0.51604   0.52634   0.52920   0.53132
     Eigenvalues ---    0.53913   0.55959   0.59818   0.64230   0.66696
     Eigenvalues ---    0.85463   0.988841000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-2.55462692D-05.
 DIIS coeffs:      2.04534     -0.61167      1.90134     -3.48509      1.15008
 Iteration  1 RMS(Cart)=  0.03745474 RMS(Int)=  0.00116633
 Iteration  2 RMS(Cart)=  0.00160401 RMS(Int)=  0.00002594
 Iteration  3 RMS(Cart)=  0.00000545 RMS(Int)=  0.00002569
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002569
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70660  -0.00037  -0.00006  -0.00041  -0.00049   2.70611
    R2        2.71123  -0.00066   0.00059   0.00061   0.00119   2.71242
    R3        2.65062   0.00038  -0.00026   0.00019  -0.00007   2.65055
    R4        1.82910  -0.00007   0.00070  -0.00029   0.00041   1.82950
    R5        2.67255  -0.00027   0.00018  -0.00016   0.00003   2.67257
    R6        1.82486   0.00017  -0.00068   0.00033  -0.00035   1.82451
    R7        2.67988  -0.00033  -0.00051   0.00051  -0.00001   2.67987
    R8        1.82221   0.00006   0.00028   0.00038   0.00066   1.82287
    R9        2.34109  -0.00011   0.00017  -0.00010   0.00008   2.34117
   R10        2.73773  -0.00004  -0.00001  -0.00001  -0.00001   2.73772
   R11        2.64041  -0.00025   0.00033  -0.00015   0.00016   2.64057
   R12        2.67439  -0.00008  -0.00066  -0.00047  -0.00115   2.67324
   R13        2.54646  -0.00030   0.00095  -0.00002   0.00093   2.54739
   R14        2.63385   0.00003  -0.00037  -0.00021  -0.00056   2.63328
   R15        2.63236   0.00005  -0.00018  -0.00013  -0.00031   2.63205
   R16        2.49964   0.00012  -0.00015   0.00013  -0.00003   2.49961
   R17        2.68688   0.00009  -0.00045   0.00002  -0.00043   2.68645
   R18        2.61823  -0.00012   0.00044  -0.00020   0.00024   2.61848
   R19        1.88093   0.00005  -0.00010   0.00013   0.00003   1.88096
   R20        2.96278  -0.00009   0.00016   0.00001   0.00018   2.96297
   R21        2.92082  -0.00003   0.00097   0.00078   0.00177   2.92259
   R22        2.12262  -0.00008  -0.00015  -0.00063  -0.00079   2.12183
   R23        2.13865   0.00004  -0.00045   0.00034  -0.00011   2.13854
   R24        2.91415  -0.00062  -0.00033  -0.00006  -0.00038   2.91377
   R25        2.12152  -0.00017  -0.00033  -0.00019  -0.00052   2.12100
   R26        2.89126  -0.00138  -0.00083   0.00064  -0.00020   2.89106
   R27        2.12508   0.00008  -0.00156   0.00027  -0.00129   2.12378
   R28        2.11982  -0.00005   0.00033   0.00009   0.00043   2.12024
   R29        2.12390  -0.00030   0.00083  -0.00020   0.00062   2.12452
   R30        2.72899  -0.00010   0.00030  -0.00002   0.00029   2.72928
   R31        2.07308  -0.00001   0.00021  -0.00012   0.00008   2.07317
   R32        2.75186  -0.00004   0.00043  -0.00008   0.00036   2.75222
   R33        2.10243  -0.00003   0.00005  -0.00011  -0.00006   2.10237
    A1        1.93452  -0.00027  -0.00100   0.00004  -0.00094   1.93358
    A2        1.89196   0.00044  -0.00203   0.00008  -0.00195   1.89001
    A3        1.86343  -0.00030   0.00114  -0.00002   0.00113   1.86456
    A4        1.86362  -0.00020  -0.00263   0.00064  -0.00199   1.86162
    A5        2.21616   0.00006  -0.00124  -0.00233  -0.00341   2.21275
    A6        2.21789  -0.00010   0.00086   0.00237   0.00335   2.22124
    A7        1.84627   0.00004   0.00017   0.00011   0.00034   1.84661
    A8        1.83205  -0.00003  -0.00006   0.00002  -0.00002   1.83202
    A9        1.98778  -0.00005  -0.00008  -0.00025  -0.00034   1.98745
   A10        2.12924   0.00005  -0.00007   0.00030   0.00023   2.12947
   A11        2.06135  -0.00006   0.00037  -0.00038  -0.00001   2.06135
   A12        2.09257   0.00001  -0.00030   0.00008  -0.00022   2.09234
   A13        1.91302   0.00006   0.00037   0.00089   0.00123   1.91425
   A14        1.99005   0.00036  -0.00314  -0.00001  -0.00317   1.98688
   A15        1.83229  -0.00013   0.00040  -0.00071  -0.00029   1.83201
   A16        1.81958  -0.00024  -0.00046  -0.00030  -0.00071   1.81887
   A17        1.96508   0.00003  -0.00002   0.00003  -0.00001   1.96507
   A18        1.94740  -0.00006   0.00279   0.00015   0.00293   1.95033
   A19        1.91167  -0.00004   0.00007   0.00109   0.00115   1.91281
   A20        1.87136   0.00018  -0.00008  -0.00013  -0.00019   1.87117
   A21        1.84630  -0.00014   0.00045   0.00035   0.00080   1.84711
   A22        1.99638  -0.00028  -0.00219  -0.00142  -0.00361   1.99277
   A23        1.89894   0.00017   0.00097  -0.00029   0.00069   1.89963
   A24        1.93309   0.00011   0.00094   0.00055   0.00148   1.93457
   A25        1.87720   0.00034  -0.00272   0.00121  -0.00151   1.87569
   A26        1.93543  -0.00017  -0.00088  -0.00038  -0.00128   1.93414
   A27        1.92783  -0.00005   0.00263   0.00077   0.00342   1.93125
   A28        1.84824  -0.00014   0.00018  -0.00062  -0.00040   1.84784
   A29        1.93884  -0.00003   0.00324  -0.00135   0.00189   1.94072
   A30        1.93417   0.00005  -0.00258   0.00033  -0.00226   1.93191
   A31        1.88577   0.00043  -0.00092   0.00090  -0.00001   1.88576
   A32        1.90583  -0.00043  -0.00230  -0.00003  -0.00235   1.90348
   A33        1.83717   0.00014   0.00085   0.00018   0.00104   1.83821
   A34        1.96515  -0.00015  -0.00327   0.00102  -0.00226   1.96289
   A35        1.93970  -0.00005   0.00101  -0.00050   0.00051   1.94021
   A36        1.92507   0.00006   0.00468  -0.00155   0.00314   1.92821
   A37        1.86068  -0.00089   0.00054  -0.00119  -0.00065   1.86003
   A38        1.94147   0.00047  -0.00183  -0.00227  -0.00409   1.93738
   A39        1.91068   0.00037   0.00557   0.00270   0.00829   1.91897
   A40        1.91589  -0.00019   0.00199  -0.00057   0.00142   1.91731
   A41        1.93089   0.00029  -0.00662   0.00185  -0.00477   1.92612
   A42        1.90416  -0.00005   0.00023  -0.00049  -0.00026   1.90390
   A43        2.27178  -0.00002  -0.00027  -0.00040  -0.00065   2.27113
   A44        1.84578  -0.00002  -0.00012  -0.00006  -0.00021   1.84557
   A45        2.16563   0.00004   0.00040   0.00045   0.00086   2.16648
   A46        1.97587   0.00003  -0.00008   0.00000  -0.00010   1.97578
   A47        2.11020  -0.00025   0.00147   0.00005   0.00154   2.11175
   A48        2.19701   0.00022  -0.00141  -0.00009  -0.00148   2.19553
   A49        1.92473  -0.00002   0.00006  -0.00006   0.00001   1.92474
   A50        2.27354   0.00000   0.00054   0.00032   0.00086   2.27440
   A51        2.08488   0.00003  -0.00059  -0.00027  -0.00087   2.08401
   A52        2.07230  -0.00003   0.00035   0.00001   0.00036   2.07266
   A53        2.23252   0.00007  -0.00070   0.00008  -0.00062   2.23189
   A54        1.97837  -0.00005   0.00035  -0.00009   0.00026   1.97863
   A55        2.22045  -0.00003   0.00000  -0.00014  -0.00014   2.22031
   A56        2.03338   0.00003   0.00008   0.00008   0.00016   2.03354
   A57        2.02935   0.00000  -0.00008   0.00006  -0.00002   2.02933
    D1       -1.81711   0.00034   0.00883   0.00101   0.00984  -1.80726
    D2        0.35845   0.00009   0.00613  -0.00014   0.00600   0.36445
    D3        2.42219   0.00023   0.00740   0.00061   0.00802   2.43021
    D4       -0.28477   0.00001  -0.01095   0.00678  -0.00417  -0.28894
    D5        1.85803  -0.00016  -0.01694   0.00857  -0.00837   1.84966
    D6       -2.35853  -0.00022  -0.01214   0.00683  -0.00530  -2.36383
    D7       -1.36711   0.00008   0.00207   0.00343   0.00547  -1.36163
    D8        0.66479   0.00004  -0.00022   0.00365   0.00345   0.66824
    D9        2.80138   0.00008   0.00166   0.00334   0.00500   2.80638
   D10        3.00449   0.00009  -0.02694  -0.00639  -0.03336   2.97113
   D11       -1.26534   0.00003  -0.02876  -0.00664  -0.03538  -1.30072
   D12        0.88594  -0.00006  -0.03083  -0.00595  -0.03676   0.84918
   D13       -2.81939  -0.00004  -0.08224  -0.04804  -0.13028  -2.94968
   D14       -0.73115  -0.00056  -0.08052  -0.05075  -0.13126  -0.86241
   D15        1.37460  -0.00007  -0.07770  -0.05103  -0.12874   1.24586
   D16        3.12145   0.00015   0.02164   0.00658   0.02824  -3.13350
   D17        1.02047   0.00014   0.02318   0.00691   0.03008   1.05055
   D18       -1.15123   0.00007   0.02276   0.00744   0.03020  -1.12103
   D19       -0.11316   0.00020   0.02377   0.00898   0.03275  -0.08041
   D20       -2.21414   0.00019   0.02531   0.00931   0.03460  -2.17954
   D21        1.89735   0.00012   0.02489   0.00984   0.03472   1.93206
   D22       -0.06203   0.00006  -0.00230   0.00233   0.00014  -0.06189
   D23        3.07572   0.00004   0.00028   0.00208   0.00247   3.07819
   D24       -3.12653   0.00002  -0.00398   0.00021  -0.00378  -3.13032
   D25        0.01121   0.00000  -0.00140  -0.00005  -0.00145   0.00977
   D26       -3.07650  -0.00006  -0.00028  -0.00073  -0.00089  -3.07739
   D27        0.05080   0.00009   0.00066  -0.00362  -0.00287   0.04793
   D28       -0.01209  -0.00002   0.00155   0.00112   0.00266  -0.00943
   D29        3.11520   0.00013   0.00249  -0.00177   0.00068   3.11588
   D30        0.00729   0.00002  -0.00097  -0.00170  -0.00266   0.00463
   D31       -3.11916  -0.00013  -0.00199   0.00136  -0.00059  -3.11976
   D32        0.00028  -0.00002   0.00002   0.00162   0.00164   0.00191
   D33        3.13311  -0.00001   0.00177   0.00035   0.00213   3.13524
   D34        3.13497  -0.00001   0.00155   0.00030   0.00186   3.13683
   D35       -0.00216   0.00001  -0.00144   0.00060  -0.00086  -0.00301
   D36        0.00578  -0.00002   0.00081  -0.00078   0.00003   0.00581
   D37       -3.13696   0.00000   0.00079   0.00050   0.00129  -3.13567
   D38        3.13775   0.00000   0.00141   0.00112   0.00253   3.14028
   D39       -0.00232  -0.00001   0.00063   0.00012   0.00074  -0.00158
   D40       -0.01074   0.00000   0.00157   0.00044   0.00201  -0.00873
   D41        3.13238  -0.00001   0.00078  -0.00056   0.00022   3.13260
   D42       -0.00364   0.00002  -0.00048   0.00045  -0.00002  -0.00366
   D43        3.13910   0.00000  -0.00045  -0.00083  -0.00128   3.13781
   D44       -3.13822   0.00002  -0.00064   0.00114   0.00050  -3.13772
   D45        0.00452   0.00000  -0.00062  -0.00014  -0.00076   0.00376
   D46        1.85488   0.00013  -0.00258  -0.00628  -0.00886   1.84602
   D47       -2.30505   0.00004  -0.00396  -0.00590  -0.00986  -2.31491
   D48       -0.15162   0.00014  -0.00357  -0.00691  -0.01048  -0.16211
   D49       -0.28204  -0.00018   0.00122  -0.00656  -0.00534  -0.28738
   D50        1.84121  -0.00028  -0.00016  -0.00618  -0.00633   1.83488
   D51       -2.28855  -0.00018   0.00024  -0.00719  -0.00696  -2.29550
   D52       -2.39581   0.00003  -0.00186  -0.00657  -0.00843  -2.40424
   D53       -0.27256  -0.00007  -0.00324  -0.00619  -0.00943  -0.28199
   D54        1.88087   0.00003  -0.00285  -0.00720  -0.01005   1.87081
   D55        0.09836  -0.00005  -0.00815   0.00909   0.00095   0.09930
   D56       -1.97195   0.00005  -0.00586   0.00925   0.00339  -1.96855
   D57        2.21002   0.00009  -0.00466   0.00999   0.00532   2.21533
   D58        2.18388   0.00006  -0.00972   0.00997   0.00027   2.18415
   D59        0.11358   0.00016  -0.00743   0.01013   0.00271   0.11629
   D60       -1.98765   0.00020  -0.00623   0.01087   0.00464  -1.98301
   D61       -1.97381  -0.00008  -0.00851   0.00991   0.00141  -1.97240
   D62        2.23907   0.00001  -0.00623   0.01007   0.00386   2.24293
   D63        0.13785   0.00006  -0.00503   0.01081   0.00578   0.14363
   D64       -1.94113  -0.00034   0.01480  -0.01154   0.00327  -1.93786
   D65        2.23590  -0.00001   0.02036  -0.01274   0.00761   2.24351
   D66        0.06620   0.00006   0.01585  -0.01107   0.00478   0.07098
   D67        0.09017  -0.00010   0.01124  -0.01065   0.00060   0.09077
   D68       -2.01599   0.00023   0.01680  -0.01186   0.00495  -2.01104
   D69        2.09750   0.00030   0.01229  -0.01019   0.00211   2.09961
   D70        2.19443  -0.00019   0.01385  -0.01248   0.00138   2.19581
   D71        0.08827   0.00014   0.01941  -0.01369   0.00572   0.09399
   D72       -2.08143   0.00020   0.01490  -0.01202   0.00289  -2.07854
   D73        3.00434   0.00000   0.07550  -0.00242   0.07307   3.07742
   D74        0.89961   0.00008   0.07625   0.00133   0.07757   0.97718
   D75       -1.20277   0.00008   0.07889   0.00113   0.08001  -1.12276
   D76       -1.18423   0.00016   0.07067  -0.00066   0.07002  -1.11420
   D77        2.99422   0.00024   0.07143   0.00309   0.07452   3.06875
   D78        0.89184   0.00024   0.07407   0.00290   0.07697   0.96881
   D79        0.99352   0.00004   0.07316  -0.00175   0.07141   1.06493
   D80       -1.11122   0.00011   0.07392   0.00200   0.07592  -1.03530
   D81        3.06958   0.00011   0.07656   0.00180   0.07836  -3.13524
   D82       -0.00750   0.00001   0.00090  -0.00098  -0.00007  -0.00757
   D83       -3.14141   0.00001  -0.00064   0.00013  -0.00051   3.14126
   D84        3.13055  -0.00001   0.00327  -0.00122   0.00208   3.13263
   D85       -0.00337  -0.00002   0.00173  -0.00011   0.00164  -0.00173
   D86        0.01645  -0.00001  -0.00397   0.00000  -0.00398   0.01247
   D87       -3.12684   0.00001  -0.00309   0.00112  -0.00200  -3.12883
   D88       -3.13458  -0.00001  -0.00208  -0.00137  -0.00345  -3.13803
   D89        0.00531   0.00001  -0.00120  -0.00025  -0.00146   0.00385
         Item               Value     Threshold  Converged?
 Maximum Force            0.001383     0.000450     NO 
 RMS     Force            0.000212     0.000300     YES
 Maximum Displacement     0.226011     0.001800     NO 
 RMS     Displacement     0.037697     0.001200     NO 
 Predicted change in Energy=-1.514595D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.157310    0.222739    1.359404
      2          8           0        1.806027   -2.846296    0.298279
      3          8           0        3.948623   -1.802990   -0.587022
      4          8           0        4.098212    1.738453   -1.301211
      5          8           0       -4.342538    1.665111   -0.642590
      6          7           0       -0.067192    0.186382    0.590400
      7          7           0       -1.405111    2.048176    0.336094
      8          7           0       -1.756345   -1.568553   -0.093735
      9          7           0       -3.892658   -0.581278   -0.683720
     10          6           0        1.607106   -1.546893   -0.190899
     11          6           0        1.074516   -0.625134    0.960245
     12          6           0        2.904967   -0.851700   -0.664329
     13          6           0        3.146350    0.308028    0.322700
     14          6           0        3.047946    1.678455   -0.350199
     15          6           0       -1.313753   -0.271742    0.155957
     16          6           0       -0.185923    1.592682    0.687192
     17          6           0       -2.131508    0.908161   -0.002255
     18          6           0       -3.509738    0.767978   -0.451661
     19          6           0       -3.015444   -1.636846   -0.493290
     20          1           0        0.867797   -1.662236   -1.028071
     21          1           0        0.807690   -1.236256    1.874580
     22          1           0        2.798884   -0.464738   -1.712545
     23          1           0        4.134949    0.196802    0.845538
     24          1           0        3.154575    2.488875    0.418368
     25          1           0        2.055748    1.790113   -0.866931
     26          1           0        2.635259   -2.859269    0.797760
     27          1           0        4.714851   -1.413734   -1.026962
     28          1           0        0.653417    2.207929    1.034392
     29          1           0        4.149310    2.654388   -1.599455
     30          1           0       -3.416500   -2.653820   -0.699776
     31          1           0       -4.824226   -0.758987   -0.985960
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.266245   0.000000
     3  O    3.331809   2.542236   0.000000
     4  O    3.625378   5.369582   3.615835   0.000000
     5  O    6.952442   7.683936   8.987444   8.466724   0.000000
     6  N    2.353953   3.576509   4.633648   4.830912   4.688869
     7  N    4.131613   5.853947   6.659286   5.750065   3.119783
     8  N    4.542800   3.804838   5.731051   6.831554   4.176867
     9  N    6.436063   6.210446   7.936474   8.343648   2.291363
    10  C    2.416145   1.402610   2.388556   4.269883   6.776375
    11  C    1.432012   2.430404   3.470140   4.454601   6.095800
    12  C    2.410167   2.472387   1.414265   2.922045   7.672101
    13  C    1.435350   3.427364   2.434673   2.364158   7.671826
    14  C    2.415592   4.736692   3.603853   1.418126   7.396278
    15  C    3.706895   4.047420   5.530762   5.954291   3.682746
    16  C    2.796311   4.880947   5.499880   4.725337   4.364748
    17  C    4.551690   5.448894   6.682835   6.417639   2.423150
    18  C    5.974334   6.471687   7.890205   7.716506   1.238894
    19  C    5.800682   5.033481   6.966679   7.915143   3.561796
    20  H    3.303938   2.010343   3.115417   4.698391   6.194144
    21  H    2.053179   2.464473   4.030649   5.455463   6.424868
    22  H    3.212649   3.271238   2.092754   2.590656   7.528677
    23  H    2.043474   3.870893   2.467005   2.643212   8.731451
    24  H    2.648672   5.504276   4.478999   2.100127   7.616490
    25  H    2.724618   4.787104   4.070837   2.088762   6.403438
    26  H    3.169014   0.968130   2.181347   5.261651   8.440040
    27  H    3.861839   3.502821   0.965491   3.223622   9.574096
    28  H    2.511635   5.235987   5.438276   4.188325   5.297781
    29  H    4.316923   6.272949   4.575316   0.964622   8.602659
    30  H    6.601679   5.320521   7.414961   8.724946   4.417463
    31  H    7.430098   7.068690   8.843753   9.270733   2.495231
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.306724   0.000000
     8  N    2.530035   3.659078   0.000000
     9  N    4.104495   3.760578   2.426238   0.000000
    10  C    2.533366   4.719713   3.364924   5.605595   0.000000
    11  C    1.448738   3.699284   3.164599   5.232338   1.567936
    12  C    3.389054   5.290264   4.750504   6.803030   1.546568
    13  C    3.226967   4.872791   5.266061   7.165988   2.464506
    14  C    3.579817   4.520775   5.804313   7.306820   3.536136
    15  C    1.397331   2.328694   1.392822   2.729766   3.205890
    16  C    1.414619   1.348022   3.615174   4.510587   3.720608
    17  C    2.265747   1.393474   2.506637   2.405093   4.476618
    18  C    3.643524   2.586295   2.943106   1.421608   5.622162
    19  C    3.631905   4.106147   1.322739   1.385639   4.633303
    20  H    2.628886   4.560067   2.787091   4.893770   1.122826
    21  H    2.106760   4.248638   3.249456   5.391398   2.236462
    22  H    3.733886   5.308977   4.958737   6.771175   2.215130
    23  H    4.209892   5.863393   6.221419   8.208929   3.241090
    24  H    3.963692   4.581672   6.390783   7.765561   4.365007
    25  H    3.033585   3.673065   5.139117   6.406294   3.434225
    26  H    4.077037   6.373441   4.663357   7.070908   1.938267
    27  H    5.295674   7.162169   6.539974   8.654479   3.220995
    28  H    2.191588   2.179604   4.619680   5.603426   4.063195
    29  H    5.354008   5.913157   7.414660   8.716729   5.108580
    30  H    4.577026   5.217996   2.073934   2.126597   5.169222
    31  H    5.099805   4.617179   3.295961   0.995363   6.528012
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.457870   0.000000
    13  C    2.360033   1.541902   0.000000
    14  C    3.304272   2.553586   1.529884   0.000000
    15  C    2.544718   4.336682   4.500717   4.804568   0.000000
    16  C    2.565536   4.165959   3.589880   3.397270   2.242831
    17  C    3.681846   5.376015   5.321799   5.247968   1.444274
    18  C    4.994960   6.619443   6.716748   6.621366   2.504510
    19  C    4.456916   5.974694   6.512763   6.912047   2.276134
    20  H    2.252046   2.222462   3.301262   4.046328   2.845092
    21  H    1.131669   3.315496   3.203510   4.296967   2.895595
    22  H    3.184805   1.122386   2.204568   2.551723   4.521319
    23  H    3.170960   2.211766   1.123858   2.192409   5.512114
    24  H    3.783825   3.520508   2.182960   1.121983   5.258880
    25  H    3.183521   2.782336   2.191166   1.124249   4.080573
    26  H    2.730143   2.498156   3.243250   4.698836   4.764651
    27  H    4.221720   1.929524   2.691885   3.577458   6.248800
    28  H    2.865148   4.161305   3.214164   2.816240   3.284840
    29  H    5.173170   3.836079   3.194685   1.930308   6.441177
    30  H    5.200044   6.573419   7.272482   7.789728   3.290610
    31  H    6.212953   7.736438   8.147466   8.265374   3.723548
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.174675   0.000000
    18  C    3.608999   1.456411   0.000000
    19  C    4.453042   2.738525   2.455451   0.000000
    20  H    3.827132   4.081062   5.039940   3.919974   0.000000
    21  H    3.224911   4.093888   5.297975   4.514824   2.934357
    22  H    4.347504   5.396176   6.550430   6.055315   2.373101
    23  H    4.543510   6.363432   7.774973   7.502189   4.200085
    24  H    3.469056   5.533377   6.937687   7.478090   4.955125
    25  H    2.734843   4.365618   5.673786   6.131937   3.654573
    26  H    5.271733   6.128265   7.244237   5.923814   2.808999
    27  H    5.999537   7.301633   8.528464   7.751906   3.855072
    28  H    1.097072   3.243431   4.649050   5.529616   4.390659
    29  H    5.014999   6.711858   7.971009   8.424488   5.452344
    30  H    5.512993   3.850382   3.432048   1.112527   4.409786
    31  H    5.462934   3.316291   2.084461   2.070037   5.763398
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.174633   0.000000
    23  H    3.766063   2.960826   0.000000
    24  H    4.637351   3.659390   2.529270   0.000000
    25  H    4.269946   2.520251   3.129579   1.829667   0.000000
    26  H    2.670902   3.473066   3.404544   5.386676   4.972302
    27  H    4.869943   2.245338   2.536999   4.444524   4.166662
    28  H    3.548539   4.392248   4.025092   2.591179   2.399194
    29  H    6.194550   3.400792   3.466688   2.255770   2.380455
    30  H    5.145928   6.666992   8.218175   8.418823   7.051381
    31  H    6.334742   7.663310   9.194277   8.728231   7.337992
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.121520   0.000000
    28  H    5.446118   5.819010   0.000000
    29  H    6.199952   4.146951   4.399744   0.000000
    30  H    6.237676   8.231872   6.573292   9.285901   0.000000
    31  H    7.952155   9.561609   6.548968   9.620387   2.377811
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.875290   -0.372559    1.406645
      2          8           0       -1.721977    2.688489    0.277559
      3          8           0       -3.774703    1.479121   -0.609407
      4          8           0       -3.669202   -2.079510   -1.241291
      5          8           0        4.736206   -1.405616   -0.479451
      6          7           0        0.351986   -0.199444    0.664778
      7          7           0        1.818779   -1.969212    0.471352
      8          7           0        1.925322    1.652442   -0.039643
      9          7           0        4.132829    0.802617   -0.579399
     10          6           0       -1.426895    1.395219   -0.178176
     11          6           0       -0.848150    0.539099    1.001033
     12          6           0       -2.666835    0.601036   -0.651139
     13          6           0       -2.841387   -0.549866    0.360007
     14          6           0       -2.639080   -1.925129   -0.278952
     15          6           0        1.569909    0.334068    0.235171
     16          6           0        0.566216   -1.591544    0.796337
     17          6           0        2.469371   -0.789539    0.115165
     18          6           0        3.840811   -0.564323   -0.320226
     19          6           0        3.182192    1.798829   -0.424981
     20          1           0       -0.685612    1.542493   -1.008567
     21          1           0       -0.637077    1.187929    1.903885
     22          1           0       -2.519531    0.198596   -1.688488
     23          1           0       -3.842568   -0.495633    0.867702
     24          1           0       -2.700270   -2.723281    0.507213
     25          1           0       -1.634365   -1.979404   -0.780487
     26          1           0       -2.557071    2.655259    0.766219
     27          1           0       -4.505940    1.027713   -1.049514
     28          1           0       -0.233416   -2.255487    1.147531
     29          1           0       -3.652697   -3.003337   -1.518361
     30          1           0        3.514897    2.836215   -0.650492
     31          1           0        5.054055    1.037615   -0.874132
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7300704      0.2309617      0.1926715
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       866.5099492887 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.211358763319     A.U. after   13 cycles
             Convg  =    0.7475D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000488533   -0.000195772   -0.000343316
      2        8           0.000149482   -0.000106157    0.000328031
      3        8          -0.000147476    0.000177069   -0.000184824
      4        8          -0.000030660   -0.000326152    0.000571706
      5        8           0.000062434   -0.000164903   -0.000096805
      6        7          -0.000281864   -0.000240599   -0.000094475
      7        7           0.000647347   -0.000131081   -0.000104506
      8        7           0.000070424   -0.000143275    0.000166343
      9        7           0.000149708   -0.000367570   -0.000011100
     10        6           0.000831808    0.000466270    0.000049323
     11        6           0.000245577    0.000294863   -0.000458052
     12        6          -0.000214186   -0.000059033   -0.000039739
     13        6          -0.000822018    0.000193309    0.000047706
     14        6          -0.000630572   -0.000607780   -0.000367189
     15        6           0.000274580    0.000572693   -0.000026443
     16        6          -0.000989401    0.000666511    0.000199311
     17        6          -0.000106445   -0.000516569   -0.000049070
     18        6           0.000012335    0.000528840    0.000242751
     19        6          -0.000275983    0.000067652   -0.000026430
     20        1          -0.000047516    0.000083459   -0.000116072
     21        1           0.000028589    0.000057191   -0.000013236
     22        1           0.000033276   -0.000195669    0.000035192
     23        1           0.000299740    0.000294963    0.000036193
     24        1           0.000217734   -0.000300728    0.000121407
     25        1           0.000511752    0.000327653    0.000042520
     26        1          -0.000347920   -0.000513031    0.000168784
     27        1           0.000057038    0.000362017   -0.000056437
     28        1           0.000085043   -0.000213791    0.000086404
     29        1          -0.000224177   -0.000077998   -0.000042200
     30        1           0.000011697    0.000030397   -0.000066923
     31        1          -0.000058882    0.000037222    0.000001147
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000989401 RMS     0.000308576

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001057528 RMS     0.000231084
 Search for a local minimum.
 Step number  31 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   28   29   30   31
 DE= -1.19D-04 DEPred=-1.51D-04 R= 7.84D-01
 SS=  1.41D+00  RLast= 3.37D-01 DXNew= 1.4099D+00 1.0103D+00
 Trust test= 7.84D-01 RLast= 3.37D-01 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00068   0.00106   0.00150   0.00302   0.00415
     Eigenvalues ---    0.00952   0.01238   0.01340   0.01655   0.01685
     Eigenvalues ---    0.02005   0.02041   0.02125   0.02368   0.02406
     Eigenvalues ---    0.02505   0.03096   0.03392   0.03606   0.04125
     Eigenvalues ---    0.04498   0.05146   0.05430   0.05666   0.06045
     Eigenvalues ---    0.06274   0.06366   0.06491   0.07353   0.07536
     Eigenvalues ---    0.08374   0.08836   0.11117   0.11587   0.13548
     Eigenvalues ---    0.14680   0.15126   0.15982   0.16041   0.16201
     Eigenvalues ---    0.16633   0.17495   0.18393   0.18886   0.22166
     Eigenvalues ---    0.22529   0.23373   0.24341   0.24548   0.24744
     Eigenvalues ---    0.25414   0.26328   0.27101   0.27578   0.29777
     Eigenvalues ---    0.32143   0.33525   0.33856   0.34122   0.34295
     Eigenvalues ---    0.34529   0.34773   0.34857   0.35527   0.36065
     Eigenvalues ---    0.37826   0.38494   0.39390   0.41098   0.42112
     Eigenvalues ---    0.43030   0.44226   0.44965   0.47062   0.47770
     Eigenvalues ---    0.49675   0.51677   0.52629   0.52935   0.53154
     Eigenvalues ---    0.53900   0.55896   0.59924   0.64355   0.67118
     Eigenvalues ---    0.85451   0.988541000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29   28   27
 RFO step:  Lambda=-1.45364410D-05.
 DIIS coeffs:      1.04511     -0.12254     -0.48903      0.56331      0.00314
 Iteration  1 RMS(Cart)=  0.00875039 RMS(Int)=  0.00005461
 Iteration  2 RMS(Cart)=  0.00007952 RMS(Int)=  0.00000336
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000336
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70611  -0.00022  -0.00006  -0.00021  -0.00027   2.70584
    R2        2.71242  -0.00062  -0.00055  -0.00047  -0.00102   2.71140
    R3        2.65055   0.00072   0.00049  -0.00047   0.00002   2.65057
    R4        1.82950  -0.00020  -0.00015   0.00000  -0.00016   1.82935
    R5        2.67257  -0.00044  -0.00039  -0.00010  -0.00050   2.67208
    R6        1.82451   0.00022   0.00015   0.00013   0.00029   1.82480
    R7        2.67987  -0.00056  -0.00020  -0.00027  -0.00047   2.67940
    R8        1.82287  -0.00007  -0.00003  -0.00002  -0.00005   1.82283
    R9        2.34117  -0.00015  -0.00006  -0.00003  -0.00009   2.34108
   R10        2.73772   0.00033   0.00015   0.00000   0.00015   2.73787
   R11        2.64057  -0.00028  -0.00023   0.00019  -0.00003   2.64054
   R12        2.67324   0.00026   0.00029   0.00012   0.00040   2.67365
   R13        2.54739  -0.00057  -0.00031  -0.00014  -0.00045   2.54695
   R14        2.63328   0.00012   0.00014   0.00011   0.00025   2.63354
   R15        2.63205   0.00016   0.00010   0.00008   0.00018   2.63223
   R16        2.49961   0.00016   0.00015   0.00001   0.00016   2.49977
   R17        2.68645   0.00021   0.00028  -0.00003   0.00025   2.68670
   R18        2.61848  -0.00017  -0.00012  -0.00011  -0.00023   2.61825
   R19        1.88096   0.00005   0.00008  -0.00004   0.00004   1.88100
   R20        2.96297  -0.00004   0.00000   0.00018   0.00017   2.96314
   R21        2.92259  -0.00033  -0.00067  -0.00022  -0.00089   2.92170
   R22        2.12183   0.00011  -0.00008   0.00031   0.00023   2.12206
   R23        2.13854  -0.00005   0.00011  -0.00016  -0.00005   2.13849
   R24        2.91377  -0.00025  -0.00028  -0.00022  -0.00049   2.91328
   R25        2.12100  -0.00010  -0.00003  -0.00015  -0.00018   2.12082
   R26        2.89106  -0.00102  -0.00105  -0.00065  -0.00170   2.88936
   R27        2.12378   0.00025   0.00024  -0.00003   0.00021   2.12399
   R28        2.12024  -0.00011  -0.00028   0.00046   0.00018   2.12042
   R29        2.12452  -0.00044  -0.00026  -0.00071  -0.00096   2.12356
   R30        2.72928  -0.00023  -0.00009  -0.00002  -0.00011   2.72917
   R31        2.07317  -0.00003  -0.00003   0.00008   0.00005   2.07322
   R32        2.75222  -0.00010  -0.00008  -0.00006  -0.00013   2.75208
   R33        2.10237  -0.00002  -0.00002   0.00001  -0.00001   2.10236
    A1        1.93358  -0.00007  -0.00043  -0.00006  -0.00048   1.93310
    A2        1.89001   0.00106   0.00078  -0.00002   0.00076   1.89077
    A3        1.86456  -0.00051  -0.00102  -0.00050  -0.00152   1.86304
    A4        1.86162  -0.00023  -0.00017  -0.00079  -0.00096   1.86066
    A5        2.21275  -0.00008  -0.00002   0.00034   0.00033   2.21308
    A6        2.22124   0.00019   0.00023  -0.00051  -0.00028   2.22095
    A7        1.84661  -0.00011  -0.00005  -0.00015  -0.00020   1.84641
    A8        1.83202   0.00002   0.00007  -0.00004   0.00003   1.83206
    A9        1.98745  -0.00002  -0.00001   0.00005   0.00004   1.98749
   A10        2.12947   0.00003   0.00010  -0.00004   0.00006   2.12953
   A11        2.06135  -0.00006  -0.00023   0.00002  -0.00020   2.06114
   A12        2.09234   0.00003   0.00013   0.00002   0.00015   2.09249
   A13        1.91425  -0.00029  -0.00048   0.00112   0.00064   1.91489
   A14        1.98688   0.00056   0.00120  -0.00072   0.00048   1.98736
   A15        1.83201  -0.00010  -0.00020  -0.00027  -0.00047   1.83154
   A16        1.81887   0.00000  -0.00024   0.00030   0.00008   1.81895
   A17        1.96507   0.00003  -0.00007  -0.00014  -0.00021   1.96486
   A18        1.95033  -0.00019  -0.00021  -0.00027  -0.00048   1.94985
   A19        1.91281   0.00001   0.00063  -0.00039   0.00023   1.91305
   A20        1.87117  -0.00008  -0.00047   0.00030  -0.00016   1.87101
   A21        1.84711   0.00006  -0.00017  -0.00049  -0.00066   1.84645
   A22        1.99277   0.00028   0.00014   0.00093   0.00107   1.99384
   A23        1.89963  -0.00016  -0.00017  -0.00033  -0.00050   1.89913
   A24        1.93457  -0.00012   0.00003  -0.00012  -0.00010   1.93447
   A25        1.87569   0.00046   0.00119  -0.00005   0.00113   1.87682
   A26        1.93414  -0.00026  -0.00049   0.00000  -0.00050   1.93364
   A27        1.93125  -0.00020   0.00013  -0.00036  -0.00023   1.93102
   A28        1.84784  -0.00015  -0.00043   0.00009  -0.00032   1.84752
   A29        1.94072  -0.00005  -0.00045   0.00065   0.00019   1.94092
   A30        1.93191   0.00021   0.00005  -0.00029  -0.00025   1.93166
   A31        1.88576   0.00023   0.00065  -0.00014   0.00052   1.88629
   A32        1.90348   0.00000   0.00015   0.00076   0.00091   1.90440
   A33        1.83821   0.00002   0.00044   0.00032   0.00075   1.83896
   A34        1.96289  -0.00010  -0.00053  -0.00047  -0.00100   1.96188
   A35        1.94021   0.00006   0.00024   0.00035   0.00059   1.94080
   A36        1.92821  -0.00019  -0.00085  -0.00073  -0.00158   1.92663
   A37        1.86003  -0.00072  -0.00106  -0.00064  -0.00170   1.85833
   A38        1.93738   0.00028   0.00010  -0.00031  -0.00022   1.93717
   A39        1.91897   0.00002   0.00020   0.00019   0.00038   1.91935
   A40        1.91731  -0.00023  -0.00045  -0.00140  -0.00185   1.91546
   A41        1.92612   0.00069   0.00082   0.00171   0.00254   1.92865
   A42        1.90390  -0.00004   0.00038   0.00044   0.00082   1.90472
   A43        2.27113  -0.00006  -0.00006   0.00013   0.00006   2.27119
   A44        1.84557   0.00009   0.00011   0.00003   0.00014   1.84570
   A45        2.16648  -0.00004  -0.00005  -0.00016  -0.00020   2.16628
   A46        1.97578   0.00006  -0.00004   0.00013   0.00009   1.97587
   A47        2.11175  -0.00027  -0.00059  -0.00045  -0.00104   2.11070
   A48        2.19553   0.00021   0.00064   0.00035   0.00099   2.19652
   A49        1.92474  -0.00006  -0.00010   0.00001  -0.00008   1.92466
   A50        2.27440  -0.00008  -0.00009  -0.00010  -0.00019   2.27421
   A51        2.08401   0.00013   0.00018   0.00009   0.00027   2.08428
   A52        2.07266  -0.00008  -0.00014  -0.00009  -0.00023   2.07243
   A53        2.23189   0.00015   0.00031   0.00007   0.00039   2.23228
   A54        1.97863  -0.00007  -0.00018   0.00002  -0.00016   1.97847
   A55        2.22031  -0.00003  -0.00005   0.00004  -0.00001   2.22030
   A56        2.03354   0.00004   0.00002  -0.00002   0.00000   2.03354
   A57        2.02933   0.00000   0.00003  -0.00002   0.00001   2.02935
    D1       -1.80726  -0.00009   0.00167  -0.00211  -0.00043  -1.80769
    D2        0.36445   0.00020   0.00193  -0.00101   0.00093   0.36537
    D3        2.43021   0.00005   0.00165  -0.00125   0.00040   2.43061
    D4       -0.28894  -0.00015   0.00228  -0.00383  -0.00155  -0.29049
    D5        1.84966  -0.00013   0.00213  -0.00403  -0.00190   1.84776
    D6       -2.36383  -0.00034   0.00145  -0.00433  -0.00289  -2.36672
    D7       -1.36163   0.00000  -0.00796   0.01851   0.01054  -1.35109
    D8        0.66824   0.00015  -0.00783   0.01919   0.01136   0.67961
    D9        2.80638   0.00018  -0.00751   0.01824   0.01072   2.81710
   D10        2.97113   0.00012  -0.00418   0.00462   0.00043   2.97156
   D11       -1.30072   0.00006  -0.00427   0.00470   0.00043  -1.30029
   D12        0.84918   0.00001  -0.00446   0.00407  -0.00039   0.84878
   D13       -2.94968   0.00021   0.00588  -0.02209  -0.01621  -2.96589
   D14       -0.86241  -0.00035   0.00474  -0.02435  -0.01960  -0.88201
   D15        1.24586  -0.00020   0.00541  -0.02387  -0.01846   1.22739
   D16       -3.13350   0.00000  -0.00077  -0.00113  -0.00190  -3.13540
   D17        1.05055  -0.00009  -0.00072  -0.00186  -0.00258   1.04797
   D18       -1.12103  -0.00001  -0.00072  -0.00211  -0.00283  -1.12386
   D19       -0.08041  -0.00007   0.00195  -0.00649  -0.00454  -0.08495
   D20       -2.17954  -0.00015   0.00199  -0.00722  -0.00522  -2.18477
   D21        1.93206  -0.00008   0.00200  -0.00747  -0.00548   1.92659
   D22       -0.06189   0.00006   0.00360  -0.00379  -0.00020  -0.06209
   D23        3.07819   0.00005   0.00308  -0.00397  -0.00090   3.07730
   D24       -3.13032   0.00010   0.00133   0.00066   0.00200  -3.12832
   D25        0.00977   0.00009   0.00081   0.00048   0.00130   0.01107
   D26       -3.07739  -0.00010  -0.00349   0.00308  -0.00042  -3.07780
   D27        0.04793  -0.00001  -0.00318   0.00523   0.00204   0.04997
   D28       -0.00943  -0.00016  -0.00124  -0.00135  -0.00259  -0.01203
   D29        3.11588  -0.00006  -0.00093   0.00080  -0.00013   3.11575
   D30        0.00463   0.00016   0.00109   0.00161   0.00270   0.00733
   D31       -3.11976   0.00006   0.00078  -0.00065   0.00012  -3.11964
   D32        0.00191  -0.00009  -0.00053  -0.00125  -0.00178   0.00014
   D33        3.13524  -0.00008  -0.00070  -0.00061  -0.00130   3.13393
   D34        3.13683   0.00002  -0.00018  -0.00001  -0.00019   3.13664
   D35       -0.00301   0.00003   0.00043   0.00020   0.00062  -0.00239
   D36        0.00581  -0.00002  -0.00014   0.00003  -0.00011   0.00570
   D37       -3.13567  -0.00006  -0.00051  -0.00069  -0.00120  -3.13687
   D38        3.14028  -0.00004  -0.00073  -0.00015  -0.00089   3.13939
   D39       -0.00158   0.00002  -0.00005   0.00010   0.00006  -0.00152
   D40       -0.00873  -0.00003  -0.00068  -0.00008  -0.00076  -0.00949
   D41        3.13260   0.00002   0.00001   0.00018   0.00019   3.13279
   D42       -0.00366  -0.00001  -0.00004  -0.00018  -0.00022  -0.00389
   D43        3.13781   0.00004   0.00033   0.00053   0.00087   3.13868
   D44       -3.13772  -0.00002  -0.00009  -0.00026  -0.00035  -3.13807
   D45        0.00376   0.00003   0.00028   0.00046   0.00073   0.00450
   D46        1.84602   0.00030  -0.00438   0.00523   0.00085   1.84687
   D47       -2.31491   0.00042  -0.00383   0.00554   0.00171  -2.31320
   D48       -0.16211   0.00033  -0.00394   0.00571   0.00177  -0.16034
   D49       -0.28738  -0.00021  -0.00542   0.00532  -0.00010  -0.28748
   D50        1.83488  -0.00009  -0.00487   0.00563   0.00076   1.83564
   D51       -2.29550  -0.00018  -0.00498   0.00580   0.00082  -2.29468
   D52       -2.40424   0.00000  -0.00497   0.00553   0.00055  -2.40369
   D53       -0.28199   0.00013  -0.00442   0.00584   0.00142  -0.28057
   D54        1.87081   0.00004  -0.00453   0.00600   0.00148   1.87229
   D55        0.09930   0.00004   0.00642  -0.00846  -0.00204   0.09727
   D56       -1.96855   0.00020   0.00662  -0.00848  -0.00186  -1.97041
   D57        2.21533   0.00006   0.00707  -0.00854  -0.00147   2.21386
   D58        2.18415  -0.00001   0.00634  -0.00729  -0.00095   2.18320
   D59        0.11629   0.00014   0.00654  -0.00731  -0.00077   0.11552
   D60       -1.98301   0.00000   0.00699  -0.00737  -0.00038  -1.98339
   D61       -1.97240  -0.00008   0.00600  -0.00741  -0.00142  -1.97382
   D62        2.24293   0.00008   0.00619  -0.00743  -0.00124   2.24169
   D63        0.14363  -0.00006   0.00665  -0.00749  -0.00085   0.14278
   D64       -1.93786  -0.00033  -0.00653   0.00706   0.00052  -1.93733
   D65        2.24351  -0.00042  -0.00683   0.00649  -0.00034   2.24317
   D66        0.07098  -0.00014  -0.00550   0.00754   0.00205   0.07303
   D67        0.09077   0.00000  -0.00561   0.00705   0.00144   0.09221
   D68       -2.01104  -0.00009  -0.00591   0.00648   0.00057  -2.01047
   D69        2.09961   0.00019  -0.00458   0.00754   0.00296   2.10257
   D70        2.19581  -0.00004  -0.00638   0.00772   0.00134   2.19715
   D71        0.09399  -0.00013  -0.00668   0.00715   0.00047   0.09447
   D72       -2.07854   0.00015  -0.00535   0.00821   0.00286  -2.07568
   D73        3.07742  -0.00015   0.01408   0.00391   0.01798   3.09540
   D74        0.97718   0.00007   0.01483   0.00544   0.02027   0.99745
   D75       -1.12276  -0.00017   0.01413   0.00470   0.01883  -1.10393
   D76       -1.11420   0.00007   0.01466   0.00396   0.01862  -1.09558
   D77        3.06875   0.00029   0.01541   0.00549   0.02091   3.08965
   D78        0.96881   0.00005   0.01471   0.00475   0.01946   0.98827
   D79        1.06493  -0.00007   0.01394   0.00350   0.01744   1.08237
   D80       -1.03530   0.00015   0.01469   0.00503   0.01972  -1.01558
   D81       -3.13524  -0.00009   0.01399   0.00429   0.01828  -3.11696
   D82       -0.00757   0.00000  -0.00020   0.00046   0.00026  -0.00731
   D83        3.14126  -0.00001  -0.00005  -0.00010  -0.00015   3.14111
   D84        3.13263  -0.00001  -0.00068   0.00030  -0.00039   3.13224
   D85       -0.00173  -0.00002  -0.00053  -0.00026  -0.00080  -0.00252
   D86        0.01247   0.00005   0.00126  -0.00031   0.00095   0.01342
   D87       -3.12883  -0.00002   0.00049  -0.00059  -0.00010  -3.12894
   D88       -3.13803   0.00006   0.00107   0.00039   0.00146  -3.13657
   D89        0.00385   0.00000   0.00031   0.00010   0.00041   0.00426
         Item               Value     Threshold  Converged?
 Maximum Force            0.001058     0.000450     NO 
 RMS     Force            0.000231     0.000300     YES
 Maximum Displacement     0.053235     0.001800     NO 
 RMS     Displacement     0.008754     0.001200     NO 
 Predicted change in Energy=-1.461419D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.157773    0.222474    1.361334
      2          8           0        1.806801   -2.846382    0.297216
      3          8           0        3.951674   -1.800568   -0.583760
      4          8           0        4.083359    1.725921   -1.315505
      5          8           0       -4.342280    1.665846   -0.640408
      6          7           0       -0.066801    0.186517    0.592084
      7          7           0       -1.406281    2.048030    0.343496
      8          7           0       -1.754022   -1.567492   -0.099549
      9          7           0       -3.890589   -0.579971   -0.688043
     10          6           0        1.609110   -1.546173   -0.190355
     11          6           0        1.075353   -0.625007    0.960847
     12          6           0        2.906963   -0.850917   -0.662169
     13          6           0        3.146378    0.308722    0.325040
     14          6           0        3.047270    1.677643   -0.348777
     15          6           0       -1.312545   -0.271113    0.154844
     16          6           0       -0.187776    1.592347    0.695809
     17          6           0       -2.131419    0.908451    0.000451
     18          6           0       -3.509038    0.768908   -0.450790
     19          6           0       -3.012797   -1.635413   -0.500464
     20          1           0        0.870616   -1.660479   -1.028549
     21          1           0        0.808590   -1.236612    1.874845
     22          1           0        2.802133   -0.463760   -1.710336
     23          1           0        4.135641    0.200125    0.847410
     24          1           0        3.174385    2.487461    0.417447
     25          1           0        2.048759    1.798279   -0.849988
     26          1           0        2.630314   -2.858882    0.805927
     27          1           0        4.717247   -1.408862   -1.022998
     28          1           0        0.651082    2.206229    1.046660
     29          1           0        4.126954    2.637584   -1.627625
     30          1           0       -3.412542   -2.651900   -0.711797
     31          1           0       -4.821711   -0.757204   -0.991997
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.267018   0.000000
     3  O    3.330792   2.543683   0.000000
     4  O    3.624045   5.356261   3.604014   0.000000
     5  O    6.952768   7.684435   8.989378   8.452855   0.000000
     6  N    2.354095   3.577123   4.634572   4.820009   4.689049
     7  N    4.131722   5.855024   6.661771   5.743883   3.119971
     8  N    4.543159   3.804266   5.730947   6.811764   4.176851
     9  N    6.436345   6.210282   7.937368   8.324343   2.291286
    10  C    2.415964   1.402622   2.388951   4.253760   6.777807
    11  C    1.431868   2.431035   3.470011   4.444856   6.096128
    12  C    2.409984   2.472378   1.414003   2.907035   7.673728
    13  C    1.434811   3.427815   2.433829   2.361731   7.671628
    14  C    2.415201   4.735279   3.601544   1.417877   7.395312
    15  C    3.707068   4.047543   5.531435   5.938506   3.682870
    16  C    2.796618   4.882573   5.503109   4.722903   4.364720
    17  C    4.551893   5.449441   6.684617   6.404956   2.423274
    18  C    5.974540   6.472092   7.891902   7.701176   1.238849
    19  C    5.801106   5.033018   6.966927   7.894194   3.561659
    20  H    3.303608   2.010089   3.116148   4.676726   6.195917
    21  H    2.052540   2.465096   4.030107   5.447848   6.425125
    22  H    3.212674   3.270755   2.092289   2.567516   7.531441
    23  H    2.043668   3.873940   2.466752   2.647449   8.731386
    24  H    2.656048   5.507687   4.471442   2.099833   7.635075
    25  H    2.717533   4.790354   4.079664   2.088430   6.395846
    26  H    3.166470   0.968048   2.190262   5.256637   8.436950
    27  H    3.859690   3.504301   0.965643   3.211579   9.574719
    28  H    2.510860   5.237005   5.441194   4.194168   5.298291
    29  H    4.317905   6.257955   4.562628   0.964598   8.581771
    30  H    6.602144   5.319537   7.414366   8.701627   4.417288
    31  H    7.430419   7.068515   8.844634   9.250451   2.494923
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.306780   0.000000
     8  N    2.530142   3.659127   0.000000
     9  N    4.104581   3.760617   2.426198   0.000000
    10  C    2.534385   4.721851   3.364426   5.606062   0.000000
    11  C    1.448818   3.699291   3.165135   5.232728   1.568028
    12  C    3.390088   5.293329   4.749190   6.802999   1.546096
    13  C    3.226571   4.873627   5.264444   7.164845   2.463627
    14  C    3.578562   4.522228   5.800467   7.303821   3.533609
    15  C    1.397313   2.328690   1.392917   2.729864   3.206402
    16  C    1.414832   1.347786   3.615287   4.510525   3.723492
    17  C    2.265803   1.393608   2.506536   2.405017   4.478074
    18  C    3.643592   2.586239   2.943164   1.421740   5.623422
    19  C    3.632077   4.106204   1.322823   1.385518   4.633159
    20  H    2.629943   4.562873   2.785752   4.894131   1.122947
    21  H    2.106438   4.247300   3.251876   5.392760   2.236451
    22  H    3.735610   5.313950   4.956955   6.771345   2.214783
    23  H    4.210213   5.863581   6.221682   8.208930   3.241893
    24  H    3.978709   4.602290   6.403056   7.781073   4.369178
    25  H    3.025383   3.663889   5.133489   6.399856   3.437116
    26  H    4.073649   6.370693   4.659397   7.067358   1.938721
    27  H    5.295360   7.163449   6.538750   8.654137   3.220662
    28  H    2.191171   2.179957   4.619447   5.603470   4.065531
    29  H    5.340638   5.903353   7.389422   8.690021   5.090099
    30  H    4.577193   5.218051   2.074000   2.126495   5.168319
    31  H    5.099911   4.617146   3.296019   0.995383   6.528443
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.457644   0.000000
    13  C    2.359077   1.541643   0.000000
    14  C    3.302388   2.551767   1.528985   0.000000
    15  C    2.544983   4.336812   4.499685   4.802007   0.000000
    16  C    2.565618   4.170258   3.591900   3.400581   2.242817
    17  C    3.682015   5.377707   5.321670   5.247135   1.444216
    18  C    4.995234   6.620694   6.716267   6.619772   2.504599
    19  C    4.457502   5.973705   6.511264   6.908238   2.276313
    20  H    2.252070   2.221786   3.299855   4.042644   2.845514
    21  H    1.131643   3.314872   3.202375   4.295237   2.896517
    22  H    3.184807   1.122290   2.204085   2.549420   4.521790
    23  H    3.171605   2.212051   1.123969   2.190542   5.512209
    24  H    3.793241   3.518786   2.180878   1.122079   5.273636
    25  H    3.177886   2.791062   2.191857   1.123739   4.073136
    26  H    2.726189   2.502751   3.245194   4.699707   4.760945
    27  H    4.220600   1.928374   2.689782   3.573501   6.248214
    28  H    2.864134   4.165962   3.216795   2.822829   3.284568
    29  H    5.163038   3.819702   3.193435   1.929419   6.420737
    30  H    5.200695   6.571312   7.270470   7.784978   3.290775
    31  H    6.213408   7.736276   8.146240   8.262147   3.723677
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.174622   0.000000
    18  C    3.608812   1.456340   0.000000
    19  C    4.453116   2.738428   2.455499   0.000000
    20  H    3.830728   4.082947   5.041537   3.919235   0.000000
    21  H    3.222713   4.093690   5.298359   4.517094   2.934827
    22  H    4.353925   5.399045   6.552618   6.053922   2.372283
    23  H    4.544579   6.363576   7.774957   7.502409   4.200173
    24  H    3.490393   5.551460   6.955243   7.491453   4.960208
    25  H    2.726533   4.357629   5.666399   6.126317   3.658266
    26  H    5.269459   6.125005   7.240984   5.920156   2.810339
    27  H    6.001733   7.302165   8.528885   7.750997   3.854856
    28  H    1.097101   3.243623   4.649178   5.529540   4.393873
    29  H    5.010764   6.693860   7.948916   8.396728   5.425493
    30  H    5.513084   3.850282   3.432107   1.112521   4.407798
    31  H    5.462823   3.316178   2.084474   2.070030   5.763665
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.174331   0.000000
    23  H    3.766843   2.959908   0.000000
    24  H    4.646474   3.657286   2.518092   0.000000
    25  H    4.263015   2.534678   3.128951   1.829863   0.000000
    26  H    2.663273   3.478176   3.409582   5.387979   4.976887
    27  H    4.868754   2.243505   2.534863   4.431325   4.175705
    28  H    3.544552   4.399646   4.025705   2.615733   2.391066
    29  H    6.187748   3.373474   3.473771   2.261027   2.372350
    30  H    5.148953   6.663874   8.218287   8.430648   7.046204
    31  H    6.336317   7.663231   9.194240   8.743680   7.331713
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.130945   0.000000
    28  H    5.443405   5.821174   0.000000
    29  H    6.194614   4.133732   4.406762   0.000000
    30  H    6.233974   8.230155   6.573175   9.255343   0.000000
    31  H    7.948727   9.561241   6.549009   9.592039   2.377844
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.875535   -0.376282    1.408095
      2          8           0       -1.726029    2.685921    0.279392
      3          8           0       -3.779428    1.472536   -0.604674
      4          8           0       -3.652628   -2.069474   -1.258127
      5          8           0        4.737560   -1.400425   -0.478460
      6          7           0        0.351682   -0.200117    0.666317
      7          7           0        1.822035   -1.967422    0.476762
      8          7           0        1.921114    1.653179   -0.043471
      9          7           0        4.129905    0.806363   -0.582529
     10          6           0       -1.430585    1.392648   -0.176136
     11          6           0       -0.849776    0.536590    1.002225
     12          6           0       -2.669568    0.597493   -0.648431
     13          6           0       -2.840864   -0.554495    0.361642
     14          6           0       -2.636284   -1.927283   -0.279760
     15          6           0        1.568259    0.334695    0.234575
     16          6           0        0.569656   -1.591329    0.803306
     17          6           0        2.470093   -0.787215    0.117212
     18          6           0        3.840754   -0.560620   -0.319676
     19          6           0        3.177556    1.801051   -0.429928
     20          1           0       -0.690153    1.540597   -1.007329
     21          1           0       -0.639615    1.185145    1.905454
     22          1           0       -2.522962    0.196087   -1.686176
     23          1           0       -3.842610   -0.504683    0.868919
     24          1           0       -2.717021   -2.727266    0.502909
     25          1           0       -1.624769   -1.987990   -0.765497
     26          1           0       -2.555505    2.651298    0.777275
     27          1           0       -4.509289    1.018366   -1.044557
     28          1           0       -0.228878   -2.255128    1.157346
     29          1           0       -3.627634   -2.988486   -1.550087
     30          1           0        3.507842    2.838394   -0.659128
     31          1           0        5.050483    1.042230   -0.878656
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7304182      0.2310251      0.1929018
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       866.6356308991 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.211381661314     A.U. after   11 cycles
             Convg  =    0.7403D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000372528   -0.000119290   -0.000083936
      2        8           0.000019360   -0.000056991    0.000330768
      3        8           0.000029558    0.000010780   -0.000202083
      4        8           0.000247966    0.000065800    0.000231045
      5        8           0.000032750   -0.000101017   -0.000043633
      6        7          -0.000280732   -0.000254740   -0.000038421
      7        7           0.000389688   -0.000123209    0.000113939
      8        7           0.000052646   -0.000074652    0.000119477
      9        7           0.000083668   -0.000243496    0.000022202
     10        6           0.000486583    0.000297760    0.000047497
     11        6          -0.000001544    0.000123542   -0.000292593
     12        6          -0.000239103   -0.000152163    0.000035688
     13        6          -0.000551931   -0.000028380    0.000131534
     14        6          -0.000447479   -0.000134158   -0.000133880
     15        6           0.000195167    0.000391582    0.000015237
     16        6          -0.000590181    0.000502318   -0.000067789
     17        6          -0.000027450   -0.000382714   -0.000120454
     18        6           0.000055648    0.000372546    0.000104006
     19        6          -0.000107357    0.000053321   -0.000064770
     20        1          -0.000031462    0.000056204   -0.000072114
     21        1          -0.000006985   -0.000019272    0.000010468
     22        1          -0.000028724   -0.000171184   -0.000091836
     23        1           0.000220538    0.000138818    0.000109182
     24        1           0.000139119   -0.000112495   -0.000023000
     25        1           0.000223821    0.000244850    0.000005120
     26        1          -0.000200762   -0.000321173    0.000003451
     27        1           0.000084311    0.000193785   -0.000014173
     28        1           0.000017996   -0.000149009    0.000102746
     29        1          -0.000093611   -0.000047665   -0.000125569
     30        1           0.000002613    0.000016991   -0.000016094
     31        1          -0.000046642    0.000023309    0.000007984
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000590181 RMS     0.000196290

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000621453 RMS     0.000124633
 Search for a local minimum.
 Step number  32 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   28   29   30   31   32
 DE= -2.29D-05 DEPred=-1.46D-05 R= 1.57D+00
 SS=  1.41D+00  RLast= 6.98D-02 DXNew= 1.6991D+00 2.0926D-01
 Trust test= 1.57D+00 RLast= 6.98D-02 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00069   0.00099   0.00154   0.00295   0.00460
     Eigenvalues ---    0.00970   0.01175   0.01339   0.01646   0.01684
     Eigenvalues ---    0.01998   0.02041   0.02129   0.02371   0.02411
     Eigenvalues ---    0.02494   0.03092   0.03450   0.03622   0.04131
     Eigenvalues ---    0.04379   0.05153   0.05398   0.05663   0.06011
     Eigenvalues ---    0.06253   0.06292   0.06482   0.07167   0.07530
     Eigenvalues ---    0.07863   0.08747   0.11097   0.11627   0.13144
     Eigenvalues ---    0.14175   0.15098   0.15905   0.16035   0.16136
     Eigenvalues ---    0.16504   0.17529   0.18344   0.18854   0.21734
     Eigenvalues ---    0.22369   0.23446   0.24041   0.24429   0.24577
     Eigenvalues ---    0.24839   0.25486   0.26508   0.27704   0.28580
     Eigenvalues ---    0.32153   0.33545   0.33934   0.34155   0.34197
     Eigenvalues ---    0.34461   0.34759   0.34813   0.35797   0.36591
     Eigenvalues ---    0.37334   0.38548   0.39353   0.41313   0.42178
     Eigenvalues ---    0.43065   0.44132   0.45178   0.47073   0.47588
     Eigenvalues ---    0.50235   0.52421   0.52707   0.52928   0.53180
     Eigenvalues ---    0.54823   0.55708   0.58968   0.60837   0.64762
     Eigenvalues ---    0.85368   0.985261000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29   28
 RFO step:  Lambda=-6.90025036D-06.
 DIIS coeffs:      1.50765     -0.39783     -0.47312      0.45627     -0.09297
 Iteration  1 RMS(Cart)=  0.00842957 RMS(Int)=  0.00017172
 Iteration  2 RMS(Cart)=  0.00017112 RMS(Int)=  0.00000180
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000180
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70584   0.00003  -0.00013   0.00021   0.00008   2.70592
    R2        2.71140  -0.00020  -0.00058  -0.00049  -0.00107   2.71033
    R3        2.65057   0.00044  -0.00001   0.00045   0.00044   2.65101
    R4        1.82935  -0.00016  -0.00018  -0.00007  -0.00026   1.82909
    R5        2.67208  -0.00007  -0.00014  -0.00035  -0.00049   2.67159
    R6        1.82480   0.00015   0.00026   0.00018   0.00045   1.82525
    R7        2.67940   0.00004   0.00007  -0.00001   0.00006   2.67946
    R8        1.82283  -0.00001  -0.00003   0.00014   0.00011   1.82294
    R9        2.34108  -0.00009  -0.00008  -0.00004  -0.00012   2.34096
   R10        2.73787   0.00016   0.00001   0.00008   0.00009   2.73796
   R11        2.64054  -0.00030  -0.00013  -0.00013  -0.00026   2.64028
   R12        2.67365   0.00019   0.00035   0.00016   0.00051   2.67416
   R13        2.54695  -0.00041  -0.00042  -0.00020  -0.00061   2.54633
   R14        2.63354   0.00007   0.00022   0.00005   0.00026   2.63380
   R15        2.63223   0.00006   0.00013  -0.00005   0.00007   2.63230
   R16        2.49977   0.00006   0.00010   0.00008   0.00018   2.49996
   R17        2.68670   0.00015   0.00021   0.00018   0.00039   2.68709
   R18        2.61825  -0.00009  -0.00023  -0.00004  -0.00027   2.61798
   R19        1.88100   0.00004   0.00003   0.00011   0.00013   1.88113
   R20        2.96314  -0.00008   0.00006  -0.00009  -0.00003   2.96311
   R21        2.92170  -0.00012  -0.00060  -0.00014  -0.00075   2.92095
   R22        2.12206   0.00007   0.00021  -0.00025  -0.00005   2.12201
   R23        2.13849   0.00002   0.00004   0.00017   0.00021   2.13870
   R24        2.91328   0.00017  -0.00011   0.00008  -0.00003   2.91326
   R25        2.12082   0.00003  -0.00006   0.00001  -0.00005   2.12077
   R26        2.88936   0.00003  -0.00061  -0.00004  -0.00065   2.88872
   R27        2.12399   0.00023   0.00036   0.00013   0.00048   2.12448
   R28        2.12042  -0.00008   0.00008   0.00036   0.00045   2.12087
   R29        2.12356  -0.00017  -0.00060  -0.00068  -0.00128   2.12228
   R30        2.72917  -0.00020  -0.00012  -0.00007  -0.00019   2.72898
   R31        2.07322  -0.00004   0.00001   0.00004   0.00005   2.07327
   R32        2.75208  -0.00010  -0.00020  -0.00005  -0.00025   2.75184
   R33        2.10236  -0.00001  -0.00002  -0.00002  -0.00004   2.10232
    A1        1.93310   0.00001  -0.00026  -0.00010  -0.00036   1.93273
    A2        1.89077   0.00062   0.00056   0.00051   0.00107   1.89184
    A3        1.86304  -0.00021  -0.00095  -0.00019  -0.00114   1.86190
    A4        1.86066   0.00003  -0.00003  -0.00118  -0.00121   1.85945
    A5        2.21308  -0.00012   0.00030  -0.00006   0.00023   2.21331
    A6        2.22095   0.00017  -0.00018  -0.00007  -0.00025   2.22070
    A7        1.84641  -0.00005  -0.00012  -0.00002  -0.00014   1.84626
    A8        1.83206   0.00000   0.00002   0.00006   0.00007   1.83213
    A9        1.98749  -0.00003  -0.00001  -0.00004  -0.00005   1.98744
   A10        2.12953   0.00001   0.00006   0.00007   0.00013   2.12966
   A11        2.06114  -0.00004  -0.00019  -0.00021  -0.00040   2.06074
   A12        2.09249   0.00002   0.00014   0.00014   0.00027   2.09277
   A13        1.91489  -0.00024   0.00005  -0.00065  -0.00060   1.91429
   A14        1.98736   0.00034   0.00076   0.00078   0.00154   1.98890
   A15        1.83154  -0.00005  -0.00037  -0.00009  -0.00046   1.83108
   A16        1.81895   0.00009   0.00011  -0.00030  -0.00020   1.81875
   A17        1.96486   0.00000  -0.00016   0.00029   0.00014   1.96500
   A18        1.94985  -0.00013  -0.00037  -0.00002  -0.00039   1.94946
   A19        1.91305   0.00005   0.00014   0.00055   0.00070   1.91374
   A20        1.87101  -0.00007  -0.00022  -0.00022  -0.00045   1.87056
   A21        1.84645   0.00007  -0.00036  -0.00001  -0.00038   1.84608
   A22        1.99384   0.00014   0.00071   0.00002   0.00073   1.99458
   A23        1.89913  -0.00009  -0.00028  -0.00018  -0.00046   1.89867
   A24        1.93447  -0.00011  -0.00006  -0.00015  -0.00021   1.93426
   A25        1.87682   0.00027   0.00131   0.00013   0.00144   1.87826
   A26        1.93364  -0.00012  -0.00030   0.00024  -0.00005   1.93360
   A27        1.93102  -0.00015  -0.00036  -0.00006  -0.00043   1.93060
   A28        1.84752  -0.00010  -0.00032  -0.00008  -0.00040   1.84712
   A29        1.94092  -0.00005  -0.00019  -0.00052  -0.00071   1.94021
   A30        1.93166   0.00016  -0.00010   0.00028   0.00018   1.93184
   A31        1.88629   0.00002   0.00038   0.00021   0.00059   1.88688
   A32        1.90440   0.00006   0.00097   0.00022   0.00119   1.90559
   A33        1.83896   0.00000   0.00047  -0.00025   0.00023   1.83918
   A34        1.96188   0.00008  -0.00051   0.00064   0.00013   1.96201
   A35        1.94080   0.00003   0.00021   0.00035   0.00055   1.94135
   A36        1.92663  -0.00019  -0.00139  -0.00119  -0.00257   1.92405
   A37        1.85833  -0.00020  -0.00085  -0.00115  -0.00200   1.85633
   A38        1.93717  -0.00002   0.00002  -0.00240  -0.00239   1.93478
   A39        1.91935  -0.00001  -0.00011   0.00235   0.00224   1.92159
   A40        1.91546  -0.00007  -0.00132  -0.00022  -0.00155   1.91391
   A41        1.92865   0.00035   0.00192   0.00113   0.00305   1.93170
   A42        1.90472  -0.00005   0.00034   0.00027   0.00061   1.90533
   A43        2.27119  -0.00008   0.00004  -0.00005  -0.00001   2.27119
   A44        1.84570   0.00007   0.00009   0.00004   0.00014   1.84584
   A45        2.16628   0.00001  -0.00014   0.00001  -0.00013   2.16615
   A46        1.97587   0.00001   0.00006  -0.00004   0.00001   1.97588
   A47        2.11070  -0.00015  -0.00090  -0.00052  -0.00141   2.10929
   A48        2.19652   0.00014   0.00084   0.00055   0.00139   2.19791
   A49        1.92466  -0.00003  -0.00005  -0.00005  -0.00010   1.92456
   A50        2.27421  -0.00006  -0.00019  -0.00011  -0.00029   2.27392
   A51        2.08428   0.00009   0.00024   0.00015   0.00038   2.08467
   A52        2.07243  -0.00004  -0.00021  -0.00003  -0.00024   2.07220
   A53        2.23228   0.00010   0.00037   0.00020   0.00057   2.23285
   A54        1.97847  -0.00007  -0.00015  -0.00018  -0.00033   1.97814
   A55        2.22030  -0.00002   0.00001  -0.00001  -0.00001   2.22029
   A56        2.03354   0.00002  -0.00003  -0.00003  -0.00006   2.03348
   A57        2.02935   0.00000   0.00002   0.00004   0.00007   2.02941
    D1       -1.80769  -0.00001  -0.00009   0.00096   0.00087  -1.80683
    D2        0.36537   0.00015   0.00073   0.00118   0.00191   0.36729
    D3        2.43061   0.00003   0.00037   0.00090   0.00126   2.43187
    D4       -0.29049  -0.00013  -0.00013   0.00148   0.00135  -0.28914
    D5        1.84776   0.00002   0.00007   0.00252   0.00260   1.85036
    D6       -2.36672  -0.00017  -0.00081   0.00111   0.00030  -2.36641
    D7       -1.35109  -0.00009   0.00369  -0.00981  -0.00612  -1.35721
    D8        0.67961   0.00007   0.00433  -0.01014  -0.00581   0.67379
    D9        2.81710   0.00007   0.00406  -0.00976  -0.00570   2.81140
   D10        2.97156   0.00007   0.00004   0.00378   0.00383   2.97539
   D11       -1.30029   0.00004   0.00025   0.00389   0.00414  -1.29615
   D12        0.84878   0.00005  -0.00034   0.00438   0.00404   0.85282
   D13       -2.96589   0.00008  -0.00227  -0.05220  -0.05447  -3.02036
   D14       -0.88201  -0.00014  -0.00437  -0.05449  -0.05886  -0.94087
   D15        1.22739  -0.00022  -0.00400  -0.05416  -0.05817   1.16923
   D16       -3.13540  -0.00006  -0.00183  -0.00243  -0.00426  -3.13966
   D17        1.04797  -0.00011  -0.00213  -0.00256  -0.00469   1.04328
   D18       -1.12386   0.00000  -0.00234  -0.00225  -0.00459  -1.12844
   D19       -0.08495  -0.00009  -0.00194  -0.00488  -0.00683  -0.09178
   D20       -2.18477  -0.00014  -0.00225  -0.00502  -0.00726  -2.19203
   D21        1.92659  -0.00003  -0.00246  -0.00470  -0.00716   1.91943
   D22       -0.06209   0.00003   0.00118  -0.00125  -0.00008  -0.06217
   D23        3.07730   0.00003   0.00007  -0.00081  -0.00074   3.07655
   D24       -3.12832   0.00004   0.00128   0.00078   0.00206  -3.12626
   D25        0.01107   0.00005   0.00017   0.00122   0.00139   0.01246
   D26       -3.07780  -0.00002  -0.00045   0.00173   0.00128  -3.07653
   D27        0.04997  -0.00005  -0.00026   0.00092   0.00065   0.05062
   D28       -0.01203  -0.00005  -0.00052  -0.00032  -0.00084  -0.01287
   D29        3.11575  -0.00008  -0.00034  -0.00112  -0.00146   3.11429
   D30        0.00733   0.00003   0.00064  -0.00077  -0.00013   0.00721
   D31       -3.11964   0.00006   0.00047   0.00010   0.00056  -3.11907
   D32        0.00014   0.00000  -0.00051   0.00155   0.00104   0.00117
   D33        3.13393  -0.00002  -0.00046   0.00024  -0.00022   3.13371
   D34        3.13664   0.00002  -0.00063   0.00047  -0.00016   3.13648
   D35       -0.00239   0.00002   0.00066  -0.00004   0.00062  -0.00177
   D36        0.00570  -0.00002  -0.00041   0.00032  -0.00009   0.00561
   D37       -3.13687  -0.00002  -0.00044   0.00006  -0.00037  -3.13724
   D38        3.13939  -0.00001  -0.00045   0.00009  -0.00036   3.13903
   D39       -0.00152   0.00000  -0.00046   0.00004  -0.00043  -0.00195
   D40       -0.00949  -0.00001  -0.00035  -0.00042  -0.00077  -0.01025
   D41        3.13279   0.00000  -0.00037  -0.00047  -0.00084   3.13195
   D42       -0.00389   0.00001   0.00036  -0.00033   0.00002  -0.00386
   D43        3.13868   0.00001   0.00038  -0.00008   0.00030   3.13898
   D44       -3.13807   0.00001   0.00026   0.00018   0.00045  -3.13762
   D45        0.00450   0.00001   0.00029   0.00044   0.00073   0.00522
   D46        1.84687   0.00020  -0.00015  -0.00288  -0.00303   1.84383
   D47       -2.31320   0.00031   0.00033  -0.00232  -0.00200  -2.31520
   D48       -0.16034   0.00021   0.00044  -0.00266  -0.00222  -0.16256
   D49       -0.28748  -0.00012  -0.00114  -0.00329  -0.00443  -0.29191
   D50        1.83564  -0.00001  -0.00066  -0.00273  -0.00339   1.83225
   D51       -2.29468  -0.00011  -0.00055  -0.00307  -0.00362  -2.29830
   D52       -2.40369  -0.00002  -0.00068  -0.00323  -0.00390  -2.40760
   D53       -0.28057   0.00009  -0.00020  -0.00267  -0.00287  -0.28344
   D54        1.87229   0.00000  -0.00009  -0.00301  -0.00309   1.86920
   D55        0.09727   0.00006   0.00064   0.00492   0.00556   0.10283
   D56       -1.97041   0.00012   0.00050   0.00461   0.00511  -1.96530
   D57        2.21386   0.00001   0.00092   0.00461   0.00553   2.21940
   D58        2.18320   0.00000   0.00118   0.00435   0.00553   2.18873
   D59        0.11552   0.00006   0.00104   0.00404   0.00509   0.12061
   D60       -1.98339  -0.00005   0.00147   0.00404   0.00551  -1.97788
   D61       -1.97382  -0.00002   0.00087   0.00450   0.00536  -1.96845
   D62        2.24169   0.00004   0.00072   0.00419   0.00492   2.24660
   D63        0.14278  -0.00007   0.00115   0.00419   0.00534   0.14812
   D64       -1.93733  -0.00016  -0.00181  -0.00374  -0.00555  -1.94288
   D65        2.24317  -0.00030  -0.00297  -0.00454  -0.00751   2.23566
   D66        0.07303  -0.00014  -0.00091  -0.00373  -0.00464   0.06839
   D67        0.09221   0.00004  -0.00059  -0.00351  -0.00410   0.08811
   D68       -2.01047  -0.00010  -0.00174  -0.00432  -0.00606  -2.01653
   D69        2.10257   0.00007   0.00031  -0.00350  -0.00319   2.09938
   D70        2.19715   0.00001  -0.00107  -0.00403  -0.00510   2.19205
   D71        0.09447  -0.00013  -0.00222  -0.00484  -0.00706   0.08741
   D72       -2.07568   0.00003  -0.00017  -0.00402  -0.00419  -2.07986
   D73        3.09540  -0.00015   0.01216  -0.01320  -0.00104   3.09436
   D74        0.99745   0.00002   0.01337  -0.00953   0.00383   1.00128
   D75       -1.10393  -0.00010   0.01258  -0.01045   0.00213  -1.10180
   D76       -1.09558  -0.00004   0.01298  -0.01239   0.00059  -1.09500
   D77        3.08965   0.00014   0.01418  -0.00872   0.00546   3.09511
   D78        0.98827   0.00002   0.01339  -0.00963   0.00376   0.99203
   D79        1.08237  -0.00008   0.01181  -0.01237  -0.00055   1.08182
   D80       -1.01558   0.00009   0.01302  -0.00870   0.00432  -1.01126
   D81       -3.11696  -0.00003   0.01223  -0.00961   0.00262  -3.11434
   D82       -0.00731  -0.00003   0.00021  -0.00177  -0.00156  -0.00887
   D83        3.14111  -0.00001   0.00017  -0.00062  -0.00045   3.14065
   D84        3.13224  -0.00003  -0.00081  -0.00136  -0.00217   3.13007
   D85       -0.00252  -0.00001  -0.00085  -0.00021  -0.00107  -0.00359
   D86        0.01342   0.00004   0.00062   0.00155   0.00217   0.01559
   D87       -3.12894   0.00003   0.00064   0.00161   0.00225  -3.12669
   D88       -3.13657   0.00002   0.00067   0.00014   0.00081  -3.13576
   D89        0.00426   0.00000   0.00069   0.00020   0.00089   0.00515
         Item               Value     Threshold  Converged?
 Maximum Force            0.000621     0.000450     NO 
 RMS     Force            0.000125     0.000300     YES
 Maximum Displacement     0.061351     0.001800     NO 
 RMS     Displacement     0.008455     0.001200     NO 
 Predicted change in Energy=-1.686438D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.158631    0.222837    1.363517
      2          8           0        1.808906   -2.846069    0.306014
      3          8           0        3.950753   -1.797615   -0.590317
      4          8           0        4.087601    1.720782   -1.312212
      5          8           0       -4.341289    1.666231   -0.641921
      6          7           0       -0.066880    0.187199    0.594967
      7          7           0       -1.408285    2.047986    0.351664
      8          7           0       -1.751301   -1.566352   -0.104272
      9          7           0       -3.887550   -0.579041   -0.694078
     10          6           0        1.608958   -1.547406   -0.185405
     11          6           0        1.075338   -0.624127    0.964145
     12          6           0        2.903736   -0.850334   -0.661675
     13          6           0        3.145656    0.308018    0.326411
     14          6           0        3.050546    1.677415   -0.346238
     15          6           0       -1.311296   -0.270236    0.154188
     16          6           0       -0.190167    1.592657    0.704532
     17          6           0       -2.131126    0.908815    0.001916
     18          6           0       -3.507563    0.769756   -0.452651
     19          6           0       -3.009386   -1.634194   -0.507680
     20          1           0        0.869333   -1.665685   -1.022016
     21          1           0        0.808458   -1.234334    1.879178
     22          1           0        2.793137   -0.461739   -1.708688
     23          1           0        4.135802    0.198575    0.847479
     24          1           0        3.185297    2.485205    0.421166
     25          1           0        2.052666    1.805670   -0.845291
     26          1           0        2.635590   -2.858282    0.809301
     27          1           0        4.713940   -1.400895   -1.029729
     28          1           0        0.647730    2.204917    1.060558
     29          1           0        4.101394    2.620422   -1.660091
     30          1           0       -3.407814   -2.650414   -0.722637
     31          1           0       -4.818215   -0.755961   -0.999836
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.264783   0.000000
     3  O    3.333376   2.547582   0.000000
     4  O    3.622746   5.354179   3.594298   0.000000
     5  O    6.953712   7.686633   8.986593   8.455676   0.000000
     6  N    2.354747   3.578097   4.635273   4.821713   4.689136
     7  N    4.132542   5.856977   6.662977   5.751548   3.120170
     8  N    4.543475   3.805402   5.727403   6.808609   4.176924
     9  N    6.436847   6.212021   7.933138   8.323119   2.291254
    10  C    2.415587   1.402853   2.389678   4.253753   6.778002
    11  C    1.431911   2.430696   3.472958   4.444562   6.096314
    12  C    2.410037   2.473466   1.413746   2.904371   7.669672
    13  C    1.434246   3.425724   2.433570   2.359714   7.670512
    14  C    2.415485   4.735927   3.598024   1.417911   7.397755
    15  C    3.707558   4.048904   5.529587   5.938230   3.683008
    16  C    2.797770   4.884403   5.506159   4.731065   4.364649
    17  C    4.552640   5.451191   6.683169   6.407713   2.423432
    18  C    5.975227   6.474149   7.889032   7.702585   1.238785
    19  C    5.801581   5.034548   6.962548   7.891157   3.561571
    20  H    3.304477   2.009917   3.114308   4.680771   6.196508
    21  H    2.052370   2.464433   4.036051   5.447060   6.425660
    22  H    3.210869   3.273035   2.091744   2.568313   7.521055
    23  H    2.043549   3.870076   2.467038   2.642670   8.731174
    24  H    2.657137   5.507286   4.466718   2.098355   7.645284
    25  H    2.719453   4.798292   4.080614   2.089541   6.398708
    26  H    3.166693   0.967912   2.193991   5.251379   8.441214
    27  H    3.859240   3.508840   0.965880   3.196398   9.568428
    28  H    2.510626   5.237378   5.445696   4.206796   5.298956
    29  H    4.320295   6.245286   4.548204   0.964656   8.557222
    30  H    6.602493   5.320768   7.409000   8.696908   4.417161
    31  H    7.431006   7.070539   8.840110   9.249076   2.494509
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.306749   0.000000
     8  N    2.530050   3.659096   0.000000
     9  N    4.104422   3.760533   2.426152   0.000000
    10  C    2.535009   4.724304   3.361292   5.604291   0.000000
    11  C    1.448864   3.699150   3.165311   5.232781   1.568012
    12  C    3.388241   5.293452   4.742652   6.796779   1.545700
    13  C    3.226005   4.875090   5.261078   7.162001   2.462924
    14  C    3.581194   4.528307   5.799854   7.304092   3.536030
    15  C    1.397177   2.328639   1.392955   2.729835   3.205366
    16  C    1.415103   1.347461   3.615334   4.510324   3.726772
    17  C    2.265734   1.393748   2.506391   2.404818   4.478431
    18  C    3.643512   2.586071   2.943336   1.421947   5.623118
    19  C    3.632031   4.106148   1.322920   1.385374   4.630389
    20  H    2.631408   4.567920   2.778461   4.890427   1.122921
    21  H    2.106221   4.245100   3.255253   5.394770   2.236363
    22  H    3.729295   5.309964   4.944314   6.758311   2.213897
    23  H    4.210277   5.865412   6.219227   8.207025   3.240407
    24  H    3.985937   4.614866   6.407902   7.788359   4.372039
    25  H    3.030886   3.670095   5.137101   6.402802   3.446077
    26  H    4.077283   6.374467   4.663530   7.071523   1.939538
    27  H    5.293195   7.161331   6.533237   8.647180   3.221065
    28  H    2.190578   2.180449   4.618945   5.603387   4.068945
    29  H    5.327323   5.893335   7.362316   8.659848   5.075206
    30  H    4.577114   5.217970   2.074030   2.126393   5.164615
    31  H    5.099817   4.616958   3.296169   0.995453   6.526733
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.457132   0.000000
    13  C    2.358350   1.541629   0.000000
    14  C    3.303883   2.551581   1.528643   0.000000
    15  C    2.545053   4.332278   4.497606   4.803065   0.000000
    16  C    2.565742   4.172164   3.594577   3.407862   2.242806
    17  C    3.682012   5.374457   5.320778   5.249922   1.444115
    18  C    4.995319   6.616127   6.714571   6.621478   2.504681
    19  C    4.457744   5.966838   6.507875   6.907647   2.276392
    20  H    2.252136   2.221134   3.300819   4.048540   2.843568
    21  H    1.131751   3.315656   3.201941   4.296244   2.898005
    22  H    3.181389   1.122263   2.204183   2.549217   4.511468
    23  H    3.171260   2.212633   1.124224   2.188540   5.511018
    24  H    3.796670   3.518188   2.179609   1.122315   5.280444
    25  H    3.183260   2.795066   2.193280   1.123062   4.077326
    26  H    2.729434   2.503503   3.243271   4.698936   4.764983
    27  H    4.221176   1.927543   2.686822   3.565112   6.243678
    28  H    2.862802   4.170156   3.221309   2.833876   3.284155
    29  H    5.154680   3.804913   3.194814   1.928667   6.398806
    30  H    5.200936   6.563510   7.266416   7.783456   3.290814
    31  H    6.213580   7.729928   8.143355   8.262319   3.723732
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.174541   0.000000
    18  C    3.608511   1.456210   0.000000
    19  C    4.453091   2.738234   2.455644   0.000000
    20  H    3.836704   4.084023   5.041109   3.912799   0.000000
    21  H    3.220081   4.093697   5.299230   4.520278   2.933717
    22  H    4.352502   5.390078   6.541638   6.040392   2.371081
    23  H    4.547297   6.363474   7.774164   7.499948   4.200035
    24  H    3.502956   5.561037   6.964245   7.497087   4.967530
    25  H    2.734525   4.361906   5.669518   6.129520   3.671759
    26  H    5.273209   6.128986   7.245241   5.924406   2.809924
    27  H    6.001606   7.297532   8.522785   7.744464   3.853722
    28  H    1.097128   3.243863   4.649296   5.529254   4.400884
    29  H    5.006520   6.673542   7.923327   8.366182   5.405929
    30  H    5.513049   3.850068   3.432260   1.112499   4.399240
    31  H    5.462573   3.315937   2.084474   2.070114   5.759887
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.172365   0.000000
    23  H    3.766809   2.961884   0.000000
    24  H    4.648671   3.657123   2.512744   0.000000
    25  H    4.267600   2.536709   3.128528   1.829901   0.000000
    26  H    2.668381   3.479728   3.405359   5.385693   4.982964
    27  H    4.872604   2.243320   2.533072   4.420816   4.171145
    28  H    3.538986   4.402561   4.029573   2.631849   2.401146
    29  H    6.182960   3.348674   3.486321   2.277970   2.350533
    30  H    5.152831   6.649390   8.215117   8.435164   7.049012
    31  H    6.338533   7.649949   9.192287   8.751035   7.334497
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.134573   0.000000
    28  H    5.445246   5.822820   0.000000
    29  H    6.185683   4.116255   4.416148   0.000000
    30  H    6.238011   8.223047   6.572782   9.222187   0.000000
    31  H    7.953108   9.553994   6.548938   9.560090   2.378029
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.876253   -0.379081    1.408134
      2          8           0       -1.728847    2.684747    0.290084
      3          8           0       -3.777906    1.468930   -0.611759
      4          8           0       -3.655196   -2.064270   -1.260159
      5          8           0        4.738056   -1.398122   -0.480408
      6          7           0        0.352178   -0.201261    0.668329
      7          7           0        1.825144   -1.966739    0.482443
      8          7           0        1.918514    1.652800   -0.045954
      9          7           0        4.127592    0.807765   -0.586420
     10          6           0       -1.430458    1.393814   -0.170843
     11          6           0       -0.849797    0.534314    1.005062
     12          6           0       -2.665631    0.597076   -0.649116
     13          6           0       -2.839515   -0.555174    0.360193
     14          6           0       -2.638040   -1.927774   -0.281777
     15          6           0        1.567471    0.334258    0.234292
     16          6           0        0.572864   -1.591906    0.809467
     17          6           0        2.470713   -0.786501    0.118004
     18          6           0        3.840383   -0.559402   -0.321287
     19          6           0        3.174425    1.801519   -0.434140
     20          1           0       -0.688883    1.547228   -0.999989
     21          1           0       -0.640120    1.180415    1.910297
     22          1           0       -2.512544    0.196082   -1.686055
     23          1           0       -3.842435   -0.505685    0.865742
     24          1           0       -2.726579   -2.727305    0.500848
     25          1           0       -1.626398   -1.995028   -0.764816
     26          1           0       -2.561601    2.648509    0.782082
     27          1           0       -4.504639    1.010194   -1.052604
     28          1           0       -0.224789   -2.254707    1.167427
     29          1           0       -3.600288   -2.969513   -1.588916
     30          1           0        3.503144    2.838864   -0.665472
     31          1           0        5.047801    1.044019   -0.883618
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7302178      0.2309867      0.1930003
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       866.6425928303 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.211402872950     A.U. after   12 cycles
             Convg  =    0.6344D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000047352   -0.000053809    0.000057468
      2        8          -0.000012922    0.000056517    0.000170839
      3        8           0.000177125   -0.000066889   -0.000262615
      4        8           0.000178841    0.000287738   -0.000037778
      5        8           0.000015267   -0.000021778   -0.000046904
      6        7          -0.000128518   -0.000143483   -0.000000779
      7        7           0.000198833   -0.000011550   -0.000053430
      8        7          -0.000030028   -0.000049588    0.000025464
      9        7          -0.000023316   -0.000069296   -0.000008203
     10        6           0.000293715    0.000029262    0.000118171
     11        6          -0.000139802   -0.000040323   -0.000077335
     12        6          -0.000275444   -0.000123839    0.000133619
     13        6          -0.000180415   -0.000023042    0.000051721
     14        6          -0.000089905    0.000027455    0.000106695
     15        6           0.000126270    0.000208847   -0.000058519
     16        6          -0.000198846    0.000220490    0.000050500
     17        6          -0.000033816   -0.000199608    0.000016103
     18        6           0.000038585    0.000110594    0.000110423
     19        6           0.000022426    0.000028332   -0.000040218
     20        1          -0.000074132    0.000066013   -0.000090471
     21        1           0.000022687   -0.000021017   -0.000015100
     22        1          -0.000025276   -0.000112840   -0.000134839
     23        1           0.000150754   -0.000021862    0.000100064
     24        1           0.000050932    0.000011551   -0.000135140
     25        1          -0.000098708    0.000108384   -0.000005873
     26        1          -0.000114855   -0.000143355   -0.000005149
     27        1           0.000056196    0.000054581    0.000073423
     28        1          -0.000021563   -0.000058965    0.000036830
     29        1           0.000069001   -0.000041423   -0.000096075
     30        1          -0.000008033   -0.000003105    0.000002466
     31        1           0.000007597   -0.000003991    0.000014641
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000293715 RMS     0.000106972

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000419837 RMS     0.000080476
 Search for a local minimum.
 Step number  33 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   28   29   30   31   32
                                                     33
 DE= -2.12D-05 DEPred=-1.69D-05 R= 1.26D+00
 SS=  1.41D+00  RLast= 1.05D-01 DXNew= 1.6991D+00 3.1456D-01
 Trust test= 1.26D+00 RLast= 1.05D-01 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00073   0.00118   0.00148   0.00275   0.00460
     Eigenvalues ---    0.00887   0.01104   0.01336   0.01640   0.01684
     Eigenvalues ---    0.01995   0.02041   0.02130   0.02370   0.02407
     Eigenvalues ---    0.02488   0.03104   0.03432   0.03646   0.04108
     Eigenvalues ---    0.04383   0.05130   0.05374   0.05588   0.05987
     Eigenvalues ---    0.06156   0.06286   0.06465   0.07103   0.07488
     Eigenvalues ---    0.07727   0.08745   0.11103   0.11432   0.13492
     Eigenvalues ---    0.14028   0.15097   0.15842   0.16032   0.16105
     Eigenvalues ---    0.16561   0.17760   0.18342   0.18854   0.21315
     Eigenvalues ---    0.22359   0.23505   0.23926   0.24394   0.24580
     Eigenvalues ---    0.24797   0.25470   0.26532   0.27685   0.28403
     Eigenvalues ---    0.32145   0.33546   0.33845   0.34170   0.34267
     Eigenvalues ---    0.34458   0.34755   0.34814   0.35797   0.36437
     Eigenvalues ---    0.37486   0.38728   0.39356   0.41262   0.42240
     Eigenvalues ---    0.43062   0.44078   0.45156   0.47089   0.47582
     Eigenvalues ---    0.49999   0.52344   0.52704   0.52946   0.53466
     Eigenvalues ---    0.54786   0.57978   0.59573   0.61682   0.65666
     Eigenvalues ---    0.85363   0.985671000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32   31   30   29
 RFO step:  Lambda=-2.58335941D-06.
 DIIS coeffs:      1.34548     -0.44467      0.08158     -0.30568      0.32328
 Iteration  1 RMS(Cart)=  0.00710463 RMS(Int)=  0.00001581
 Iteration  2 RMS(Cart)=  0.00002655 RMS(Int)=  0.00000181
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000181
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70592   0.00007   0.00011   0.00009   0.00020   2.70612
    R2        2.71033   0.00011  -0.00054   0.00026  -0.00028   2.71005
    R3        2.65101   0.00012   0.00021  -0.00003   0.00018   2.65119
    R4        1.82909  -0.00010  -0.00023  -0.00002  -0.00025   1.82884
    R5        2.67159   0.00017  -0.00008   0.00017   0.00009   2.67168
    R6        1.82525   0.00003   0.00029   0.00000   0.00029   1.82554
    R7        2.67946   0.00028   0.00031   0.00028   0.00059   2.68005
    R8        1.82294   0.00000  -0.00005   0.00001  -0.00003   1.82291
    R9        2.34096  -0.00002  -0.00009   0.00000  -0.00009   2.34087
   R10        2.73796   0.00002  -0.00002   0.00006   0.00004   2.73799
   R11        2.64028  -0.00015  -0.00023  -0.00011  -0.00034   2.63995
   R12        2.67416   0.00010   0.00044   0.00016   0.00059   2.67475
   R13        2.54633  -0.00017  -0.00049  -0.00005  -0.00054   2.54579
   R14        2.63380   0.00006   0.00023   0.00003   0.00025   2.63406
   R15        2.63230   0.00005   0.00009   0.00004   0.00012   2.63243
   R16        2.49996  -0.00001   0.00009  -0.00003   0.00007   2.50002
   R17        2.68709   0.00006   0.00027   0.00001   0.00028   2.68737
   R18        2.61798  -0.00002  -0.00022   0.00004  -0.00018   2.61780
   R19        1.88113  -0.00001   0.00005   0.00000   0.00005   1.88118
   R20        2.96311  -0.00006  -0.00007  -0.00006  -0.00014   2.96298
   R21        2.92095   0.00002  -0.00060  -0.00023  -0.00083   2.92012
   R22        2.12201   0.00011   0.00012   0.00004   0.00016   2.12217
   R23        2.13870  -0.00001   0.00016  -0.00011   0.00004   2.13874
   R24        2.91326   0.00027   0.00017   0.00040   0.00056   2.91382
   R25        2.12077   0.00009   0.00009   0.00019   0.00028   2.12104
   R26        2.88872   0.00042   0.00004   0.00061   0.00064   2.88936
   R27        2.12448   0.00018   0.00055   0.00004   0.00059   2.12506
   R28        2.12087  -0.00008   0.00004  -0.00014  -0.00010   2.12077
   R29        2.12228   0.00010  -0.00055   0.00028  -0.00027   2.12201
   R30        2.72898  -0.00010  -0.00016  -0.00006  -0.00023   2.72876
   R31        2.07327  -0.00004  -0.00001  -0.00012  -0.00013   2.07314
   R32        2.75184  -0.00005  -0.00024   0.00005  -0.00018   2.75165
   R33        2.10232   0.00001  -0.00002   0.00001  -0.00001   2.10231
    A1        1.93273   0.00002  -0.00004   0.00001  -0.00004   1.93269
    A2        1.89184   0.00028   0.00079  -0.00015   0.00064   1.89248
    A3        1.86190   0.00000  -0.00068   0.00023  -0.00045   1.86145
    A4        1.85945   0.00022   0.00028   0.00078   0.00106   1.86051
    A5        2.21331  -0.00003   0.00056   0.00049   0.00105   2.21436
    A6        2.22070   0.00003  -0.00045  -0.00048  -0.00093   2.21977
    A7        1.84626  -0.00001  -0.00009  -0.00005  -0.00015   1.84612
    A8        1.83213  -0.00001   0.00003  -0.00005  -0.00002   1.83211
    A9        1.98744  -0.00001  -0.00001   0.00006   0.00005   1.98750
   A10        2.12966  -0.00001   0.00005  -0.00003   0.00002   2.12967
   A11        2.06074   0.00001  -0.00023   0.00010  -0.00013   2.06061
   A12        2.09277   0.00000   0.00018  -0.00006   0.00012   2.09288
   A13        1.91429  -0.00018  -0.00072   0.00027  -0.00045   1.91384
   A14        1.98890   0.00019   0.00147   0.00008   0.00156   1.99045
   A15        1.83108   0.00001  -0.00022   0.00019  -0.00003   1.83104
   A16        1.81875   0.00009   0.00004  -0.00009  -0.00006   1.81869
   A17        1.96500  -0.00002   0.00002  -0.00012  -0.00010   1.96489
   A18        1.94946  -0.00010  -0.00057  -0.00033  -0.00090   1.94856
   A19        1.91374  -0.00002   0.00019  -0.00012   0.00007   1.91382
   A20        1.87056  -0.00002  -0.00030  -0.00041  -0.00071   1.86985
   A21        1.84608   0.00005  -0.00021  -0.00018  -0.00039   1.84568
   A22        1.99458   0.00006   0.00074   0.00000   0.00073   1.99531
   A23        1.89867   0.00001  -0.00024   0.00046   0.00022   1.89889
   A24        1.93426  -0.00007  -0.00025   0.00022  -0.00002   1.93424
   A25        1.87826   0.00016   0.00136  -0.00001   0.00135   1.87962
   A26        1.93360  -0.00003   0.00008   0.00027   0.00035   1.93394
   A27        1.93060  -0.00011  -0.00072  -0.00031  -0.00103   1.92956
   A28        1.84712  -0.00006  -0.00026   0.00005  -0.00022   1.84690
   A29        1.94021  -0.00004  -0.00080  -0.00031  -0.00111   1.93910
   A30        1.93184   0.00009   0.00038   0.00033   0.00071   1.93255
   A31        1.88688  -0.00007   0.00035  -0.00038  -0.00004   1.88684
   A32        1.90559   0.00001   0.00105  -0.00035   0.00070   1.90629
   A33        1.83918   0.00002   0.00002  -0.00012  -0.00010   1.83909
   A34        1.96201   0.00015   0.00033   0.00074   0.00107   1.96308
   A35        1.94135  -0.00004   0.00003  -0.00030  -0.00027   1.94108
   A36        1.92405  -0.00008  -0.00173   0.00034  -0.00139   1.92267
   A37        1.85633   0.00016  -0.00058   0.00054  -0.00004   1.85629
   A38        1.93478  -0.00017  -0.00019  -0.00128  -0.00148   1.93330
   A39        1.92159  -0.00001  -0.00048   0.00103   0.00055   1.92214
   A40        1.91391   0.00005  -0.00091   0.00055  -0.00037   1.91355
   A41        1.93170   0.00002   0.00202  -0.00034   0.00168   1.93339
   A42        1.90533  -0.00004   0.00015  -0.00048  -0.00033   1.90500
   A43        2.27119  -0.00002   0.00007   0.00004   0.00011   2.27130
   A44        1.84584   0.00003   0.00010   0.00004   0.00013   1.84598
   A45        2.16615   0.00000  -0.00017  -0.00008  -0.00025   2.16590
   A46        1.97588  -0.00001   0.00001   0.00001   0.00001   1.97590
   A47        2.10929  -0.00004  -0.00097   0.00002  -0.00095   2.10834
   A48        2.19791   0.00005   0.00094   0.00002   0.00096   2.19888
   A49        1.92456   0.00000  -0.00005   0.00004  -0.00001   1.92455
   A50        2.27392  -0.00003  -0.00028  -0.00010  -0.00038   2.27354
   A51        2.08467   0.00003   0.00032   0.00007   0.00039   2.08505
   A52        2.07220  -0.00001  -0.00020   0.00007  -0.00013   2.07206
   A53        2.23285   0.00003   0.00042  -0.00006   0.00036   2.23321
   A54        1.97814  -0.00001  -0.00022  -0.00001  -0.00023   1.97791
   A55        2.22029   0.00000   0.00002   0.00000   0.00002   2.22031
   A56        2.03348   0.00001  -0.00006   0.00007   0.00001   2.03349
   A57        2.02941   0.00000   0.00004  -0.00007  -0.00003   2.02938
    D1       -1.80683   0.00005  -0.00047   0.00243   0.00195  -1.80487
    D2        0.36729   0.00010   0.00036   0.00209   0.00244   0.36973
    D3        2.43187   0.00002  -0.00018   0.00205   0.00187   2.43375
    D4       -0.28914  -0.00009   0.00200  -0.00044   0.00156  -0.28759
    D5        1.85036   0.00005   0.00327   0.00000   0.00327   1.85363
    D6       -2.36641  -0.00002   0.00179   0.00016   0.00194  -2.36447
    D7       -1.35721  -0.00006  -0.00636   0.00217  -0.00419  -1.36140
    D8        0.67379   0.00005  -0.00589   0.00229  -0.00360   0.67019
    D9        2.81140   0.00005  -0.00588   0.00206  -0.00381   2.80759
   D10        2.97539   0.00005   0.00447   0.00556   0.01003   2.98542
   D11       -1.29615   0.00006   0.00498   0.00575   0.01073  -1.28542
   D12        0.85282   0.00007   0.00501   0.00614   0.01116   0.86397
   D13       -3.02036   0.00000   0.00416  -0.00815  -0.00399  -3.02435
   D14       -0.94087   0.00006   0.00261  -0.00787  -0.00526  -0.94614
   D15        1.16923  -0.00012   0.00235  -0.00863  -0.00628   1.16294
   D16       -3.13966  -0.00006  -0.00547  -0.00350  -0.00898   3.13455
   D17        1.04328  -0.00006  -0.00573  -0.00288  -0.00861   1.03467
   D18       -1.12844  -0.00001  -0.00575  -0.00353  -0.00928  -1.13773
   D19       -0.09178  -0.00005  -0.00519  -0.00426  -0.00945  -0.10123
   D20       -2.19203  -0.00006  -0.00544  -0.00365  -0.00909  -2.20111
   D21        1.91943   0.00000  -0.00546  -0.00430  -0.00976   1.90967
   D22       -0.06217   0.00002   0.00159   0.00008   0.00166  -0.06050
   D23        3.07655   0.00001   0.00043   0.00015   0.00057   3.07713
   D24       -3.12626   0.00002   0.00138   0.00073   0.00211  -3.12415
   D25        0.01246   0.00001   0.00022   0.00080   0.00102   0.01348
   D26       -3.07653  -0.00004  -0.00011  -0.00176  -0.00188  -3.07841
   D27        0.05062  -0.00003  -0.00121   0.00139   0.00018   0.05081
   D28       -0.01287  -0.00003   0.00016  -0.00237  -0.00221  -0.01508
   D29        3.11429  -0.00002  -0.00094   0.00079  -0.00015   3.11414
   D30        0.00721   0.00005  -0.00047   0.00287   0.00239   0.00960
   D31       -3.11907   0.00003   0.00071  -0.00048   0.00022  -3.11885
   D32        0.00117  -0.00004   0.00060  -0.00226  -0.00166  -0.00049
   D33        3.13371  -0.00003  -0.00013  -0.00139  -0.00152   3.13219
   D34        3.13648   0.00000  -0.00074  -0.00030  -0.00104   3.13544
   D35       -0.00177   0.00001   0.00061  -0.00038   0.00023  -0.00155
   D36        0.00561  -0.00001  -0.00035   0.00027  -0.00008   0.00553
   D37       -3.13724   0.00000  -0.00008   0.00007  -0.00001  -3.13725
   D38        3.13903  -0.00003  -0.00043  -0.00111  -0.00154   3.13749
   D39       -0.00195   0.00000  -0.00067  -0.00025  -0.00092  -0.00287
   D40       -0.01025  -0.00002  -0.00050  -0.00089  -0.00138  -0.01164
   D41        3.13195   0.00000  -0.00073  -0.00003  -0.00077   3.13118
   D42       -0.00386   0.00001   0.00043   0.00005   0.00048  -0.00338
   D43        3.13898   0.00000   0.00017   0.00025   0.00042   3.13940
   D44       -3.13762   0.00001   0.00050  -0.00017   0.00032  -3.13730
   D45        0.00522  -0.00001   0.00023   0.00002   0.00026   0.00548
   D46        1.84383   0.00013  -0.00121  -0.00261  -0.00381   1.84002
   D47       -2.31520   0.00013  -0.00070  -0.00306  -0.00376  -2.31896
   D48       -0.16256   0.00012  -0.00066  -0.00228  -0.00294  -0.16549
   D49       -0.29191  -0.00006  -0.00259  -0.00279  -0.00539  -0.29730
   D50        1.83225  -0.00006  -0.00209  -0.00325  -0.00534   1.82691
   D51       -2.29830  -0.00007  -0.00205  -0.00246  -0.00451  -2.30281
   D52       -2.40760   0.00001  -0.00194  -0.00227  -0.00421  -2.41180
   D53       -0.28344   0.00001  -0.00143  -0.00272  -0.00416  -0.28760
   D54        1.86920   0.00001  -0.00139  -0.00194  -0.00333   1.86587
   D55        0.10283   0.00007   0.00436   0.00249   0.00685   0.10968
   D56       -1.96530   0.00006   0.00372   0.00216   0.00589  -1.95941
   D57        2.21940   0.00001   0.00387   0.00191   0.00578   2.22518
   D58        2.18873   0.00001   0.00430   0.00281   0.00711   2.19584
   D59        0.12061   0.00000   0.00367   0.00248   0.00615   0.12675
   D60       -1.97788  -0.00004   0.00381   0.00223   0.00604  -1.97184
   D61       -1.96845   0.00000   0.00404   0.00242   0.00646  -1.96199
   D62        2.24660  -0.00001   0.00340   0.00210   0.00550   2.25210
   D63        0.14812  -0.00006   0.00354   0.00185   0.00539   0.15351
   D64       -1.94288  -0.00009  -0.00507  -0.00154  -0.00661  -1.94949
   D65        2.23566  -0.00014  -0.00683  -0.00129  -0.00812   2.22753
   D66        0.06839  -0.00012  -0.00483  -0.00207  -0.00689   0.06149
   D67        0.08811   0.00005  -0.00356  -0.00139  -0.00495   0.08316
   D68       -2.01653   0.00000  -0.00532  -0.00115  -0.00647  -2.02300
   D69        2.09938   0.00002  -0.00332  -0.00192  -0.00524   2.09414
   D70        2.19205   0.00001  -0.00447  -0.00156  -0.00602   2.18603
   D71        0.08741  -0.00004  -0.00622  -0.00131  -0.00754   0.07987
   D72       -2.07986  -0.00002  -0.00422  -0.00209  -0.00631  -2.08617
   D73        3.09436  -0.00008  -0.00615   0.00012  -0.00602   3.08833
   D74        1.00128   0.00001  -0.00508   0.00104  -0.00404   0.99724
   D75       -1.10180   0.00001  -0.00596   0.00150  -0.00446  -1.10626
   D76       -1.09500  -0.00007  -0.00478  -0.00013  -0.00491  -1.09991
   D77        3.09511   0.00002  -0.00371   0.00079  -0.00293   3.09218
   D78        0.99203   0.00003  -0.00459   0.00125  -0.00335   0.98868
   D79        1.08182  -0.00006  -0.00582   0.00028  -0.00553   1.07629
   D80       -1.01126   0.00003  -0.00474   0.00120  -0.00354  -1.01481
   D81       -3.11434   0.00003  -0.00563   0.00166  -0.00397  -3.11831
   D82       -0.00887   0.00002  -0.00052   0.00089   0.00037  -0.00850
   D83        3.14065   0.00001   0.00012   0.00013   0.00025   3.14090
   D84        3.13007   0.00001  -0.00159   0.00095  -0.00064   3.12943
   D85       -0.00359   0.00000  -0.00095   0.00019  -0.00076  -0.00435
   D86        0.01559   0.00001   0.00142   0.00015   0.00157   0.01716
   D87       -3.12669  -0.00001   0.00169  -0.00080   0.00089  -3.12580
   D88       -3.13576   0.00003   0.00064   0.00108   0.00172  -3.13404
   D89        0.00515   0.00000   0.00090   0.00013   0.00103   0.00619
         Item               Value     Threshold  Converged?
 Maximum Force            0.000420     0.000450     YES
 RMS     Force            0.000080     0.000300     YES
 Maximum Displacement     0.031262     0.001800     NO 
 RMS     Displacement     0.007106     0.001200     NO 
 Predicted change in Energy=-5.262435D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.160500    0.224103    1.363458
      2          8           0        1.812565   -2.846822    0.320132
      3          8           0        3.947277   -1.796290   -0.601587
      4          8           0        4.089301    1.720438   -1.314073
      5          8           0       -4.338409    1.667273   -0.645016
      6          7           0       -0.066967    0.186766    0.600173
      7          7           0       -1.408829    2.047552    0.359007
      8          7           0       -1.748508   -1.565590   -0.108789
      9          7           0       -3.883946   -0.577772   -0.700509
     10          6           0        1.607467   -1.551220   -0.177482
     11          6           0        1.075791   -0.623764    0.969505
     12          6           0        2.896921   -0.851976   -0.663479
     13          6           0        3.143762    0.307255    0.322823
     14          6           0        3.050123    1.677086   -0.349922
     15          6           0       -1.309642   -0.269956    0.154335
     16          6           0       -0.192201    1.591906    0.715500
     17          6           0       -2.129947    0.908833    0.003738
     18          6           0       -3.505034    0.770724   -0.454875
     19          6           0       -3.005688   -1.632918   -0.515209
     20          1           0        0.864695   -1.675830   -1.010488
     21          1           0        0.811126   -1.230556    1.887476
     22          1           0        2.776593   -0.464374   -1.709943
     23          1           0        4.135869    0.196755    0.840600
     24          1           0        3.185605    2.484379    0.417802
     25          1           0        2.053256    1.807912   -0.850013
     26          1           0        2.642856   -2.855781    0.817256
     27          1           0        4.708300   -1.392958   -1.039067
     28          1           0        0.644560    2.202683    1.076494
     29          1           0        4.102299    2.618878   -1.665024
     30          1           0       -3.403135   -2.648714   -0.733931
     31          1           0       -4.813962   -0.754222   -1.008592
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.261927   0.000000
     3  O    3.337059   2.551505   0.000000
     4  O    3.623322   5.358546   3.590987   0.000000
     5  O    6.953598   7.690452   8.980576   8.454393   0.000000
     6  N    2.354912   3.579626   4.635827   4.826081   4.689095
     7  N    4.132070   5.859505   6.662262   5.756356   3.120114
     8  N    4.544322   3.808776   5.721717   6.806666   4.176904
     9  N    6.437258   6.216151   7.926072   8.320511   2.291255
    10  C    2.414977   1.402950   2.390530   4.260878   6.777222
    11  C    1.432017   2.430331   3.476863   4.448736   6.096646
    12  C    2.410133   2.474415   1.413792   2.909013   7.661394
    13  C    1.434099   3.423492   2.434147   2.360203   7.666110
    14  C    2.416250   4.737750   3.596188   1.418223   7.394429
    15  C    3.707824   4.051654   5.525966   5.938558   3.683104
    16  C    2.797488   4.886483   5.509071   4.739931   4.364370
    17  C    4.552541   5.454214   6.679577   6.408929   2.423514
    18  C    5.975232   6.477973   7.883401   7.701565   1.238737
    19  C    5.802363   5.038544   6.955420   7.888095   3.561497
    20  H    3.305220   2.010033   3.111916   4.693068   6.195337
    21  H    2.052179   2.464095   4.043628   5.450203   6.428736
    22  H    3.209263   3.275151   2.091161   2.579403   7.503416
    23  H    2.043578   3.864193   2.467326   2.639392   8.728279
    24  H    2.655928   5.506041   4.465807   2.097537   7.642514
    25  H    2.723859   4.805593   4.079130   2.090091   6.396498
    26  H    3.164915   0.967778   2.199352   5.251337   8.445964
    27  H    3.857240   3.513748   0.966034   3.186224   9.558411
    28  H    2.509024   5.237731   5.451209   4.220618   5.299079
    29  H    4.321717   6.249608   4.544078   0.964640   8.555204
    30  H    6.603496   5.324831   7.400858   8.692678   4.417057
    31  H    7.431478   7.074981   8.832376   9.245829   2.494390
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.306789   0.000000
     8  N    2.530012   3.659099   0.000000
     9  N    4.104341   3.760466   2.426110   0.000000
    10  C    2.535562   4.726206   3.356709   5.601498   0.000000
    11  C    1.448883   3.698916   3.166452   5.233550   1.567939
    12  C    3.385327   5.290768   4.732541   6.786510   1.545260
    13  C    3.224938   4.874016   5.256249   7.156756   2.462608
    14  C    3.583293   4.530131   5.796547   7.299905   3.540192
    15  C    1.396999   2.328642   1.393020   2.729936   3.203321
    16  C    1.415416   1.347177   3.615429   4.510162   3.730344
    17  C    2.265612   1.393882   2.506177   2.404677   4.478054
    18  C    3.643410   2.585878   2.943386   1.422094   5.621925
    19  C    3.631997   4.106101   1.322955   1.385282   4.626222
    20  H    2.632772   4.572527   2.766594   4.883790   1.123004
    21  H    2.106419   4.243868   3.263289   5.400694   2.236299
    22  H    3.721083   5.301706   4.924725   6.737551   2.212810
    23  H    4.209719   5.865242   6.215553   8.203191   3.238012
    24  H    3.986416   4.615528   6.405078   7.784981   4.373893
    25  H    3.037516   3.674941   5.136472   6.400329   3.454677
    26  H    4.080117   6.377210   4.669714   7.077575   1.939951
    27  H    5.290162   7.156185   6.525763   8.637466   3.222194
    28  H    2.190222   2.180656   4.618609   5.603216   4.073259
    29  H    5.331892   5.898784   7.359592   8.656152   5.081996
    30  H    4.577095   5.217919   2.074066   2.126287   5.159483
    31  H    5.099759   4.616838   3.296205   0.995480   6.523857
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.456671   0.000000
    13  C    2.358283   1.541927   0.000000
    14  C    3.306477   2.553027   1.528984   0.000000
    15  C    2.545579   4.324666   4.493814   4.801333   0.000000
    16  C    2.565447   4.173346   3.596272   3.413949   2.242791
    17  C    3.682162   5.367963   5.317492   5.248659   1.443996
    18  C    4.995739   6.607700   6.710150   6.618353   2.504775
    19  C    4.458838   5.955892   6.502485   6.903354   2.276516
    20  H    2.252061   2.220157   3.302196   4.056414   2.839196
    21  H    1.131775   3.316811   3.202217   4.298074   2.902445
    22  H    3.177668   1.122408   2.205077   2.551534   4.495625
    23  H    3.170796   2.212935   1.124535   2.188051   5.508390
    24  H    3.796873   3.519058   2.179596   1.122264   5.278543
    25  H    3.190475   2.796707   2.194703   1.122920   4.078643
    26  H    2.731441   2.504468   3.240396   4.698410   4.769506
    27  H    4.221509   1.927386   2.682023   3.556633   6.237063
    28  H    2.861156   4.175115   3.225939   2.845637   3.283782
    29  H    5.158994   3.808261   3.195924   1.929647   6.398792
    30  H    5.202201   6.551637   7.260603   7.778468   3.290930
    31  H    6.214425   7.719222   8.137861   8.257660   3.723865
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.174408   0.000000
    18  C    3.608182   1.456113   0.000000
    19  C    4.453071   2.738015   2.455704   0.000000
    20  H    3.843717   4.083750   5.038736   3.902179   0.000000
    21  H    3.216595   4.095774   5.302921   4.528008   2.932462
    22  H    4.350265   5.375550   6.523764   6.018942   2.369012
    23  H    4.549097   6.361434   7.771170   7.495849   4.199248
    24  H    3.506381   5.559576   6.961524   7.493647   4.973326
    25  H    2.745827   4.363075   5.668023   6.127342   3.684411
    26  H    5.275397   6.133006   7.250269   5.931012   2.809767
    27  H    6.000235   7.290219   8.513615   7.735477   3.854106
    28  H    1.097057   3.243877   4.649164   5.528983   4.409855
    29  H    5.016403   6.674572   7.921594   8.362017   5.418027
    30  H    5.513058   3.849845   3.432319   1.112495   4.386042
    31  H    5.462370   3.315796   2.084552   2.070118   5.752956
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.170314   0.000000
    23  H    3.766574   2.964792   0.000000
    24  H    4.647454   3.659199   2.512963   0.000000
    25  H    4.274227   2.534951   3.129101   1.829529   0.000000
    26  H    2.672444   3.481874   3.398177   5.382513   4.987729
    27  H    4.876370   2.245847   2.527452   4.413027   4.162999
    28  H    3.531652   4.407152   4.033439   2.640102   2.419029
    29  H    6.186293   3.356480   3.485105   2.279602   2.349572
    30  H    5.161681   6.626688   8.210507   8.431289   7.046077
    31  H    6.344740   7.628397   9.188218   8.747354   7.331328
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.138765   0.000000
    28  H    5.445039   5.823935   0.000000
    29  H    6.185756   4.105348   4.432280   0.000000
    30  H    6.245243   8.213733   6.572482   9.216616   0.000000
    31  H    7.959548   9.543709   6.548766   9.555544   2.378018
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.877699   -0.381251    1.407452
      2          8           0       -1.733338    2.684908    0.303823
      3          8           0       -3.774129    1.466345   -0.623781
      4          8           0       -3.655412   -2.065263   -1.263185
      5          8           0        4.736380   -1.397595   -0.482928
      6          7           0        0.352566   -0.200603    0.673359
      7          7           0        1.826642   -1.965443    0.489742
      8          7           0        1.915718    1.652507   -0.050175
      9          7           0        4.124469    0.807734   -0.592194
     10          6           0       -1.429371    1.397423   -0.163355
     11          6           0       -0.850231    0.533670    1.010085
     12          6           0       -2.658548    0.598292   -0.651555
     13          6           0       -2.837027   -0.555380    0.355782
     14          6           0       -2.636355   -1.928386   -0.286383
     15          6           0        1.566136    0.334467    0.234547
     16          6           0        0.575568   -1.590607    0.820190
     17          6           0        2.470244   -0.785620    0.120008
     18          6           0        3.838698   -0.559102   -0.323033
     19          6           0        3.170830    1.801086   -0.441109
     20          1           0       -0.685051    1.557798   -0.988829
     21          1           0       -0.642982    1.176260    1.918402
     22          1           0       -2.495483    0.199146   -1.687843
     23          1           0       -3.842047   -0.505459    0.857798
     24          1           0       -2.725524   -2.727572    0.496451
     25          1           0       -1.625405   -1.997879   -0.770224
     26          1           0       -2.569449    2.644690    0.789512
     27          1           0       -4.498007    1.000983   -1.062713
     28          1           0       -0.220957   -2.252073    1.182879
     29          1           0       -3.599353   -2.969265   -1.595101
     30          1           0        3.498320    2.838005   -0.676047
     31          1           0        5.044070    1.043791   -0.891512
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7288833      0.2310777      0.1931685
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       866.6152039814 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.211408821711     A.U. after   12 cycles
             Convg  =    0.3232D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000037003    0.000067141    0.000031897
      2        8          -0.000037682    0.000112811    0.000056672
      3        8           0.000050579   -0.000034123   -0.000159598
      4        8           0.000018020   -0.000021830    0.000044645
      5        8          -0.000017340    0.000027192   -0.000005092
      6        7           0.000001859    0.000014785    0.000137065
      7        7          -0.000075351    0.000006984    0.000136071
      8        7          -0.000060628   -0.000028233   -0.000016576
      9        7          -0.000073320    0.000041957   -0.000006038
     10        6           0.000031671   -0.000138009    0.000066686
     11        6          -0.000109305   -0.000064087    0.000045201
     12        6          -0.000012809    0.000065361    0.000119725
     13        6           0.000071070    0.000102210   -0.000208928
     14        6           0.000143580    0.000005866    0.000063331
     15        6           0.000009074   -0.000015296   -0.000049465
     16        6           0.000175293   -0.000020601   -0.000198445
     17        6          -0.000016164    0.000012682   -0.000058302
     18        6           0.000048043   -0.000068264    0.000004911
     19        6           0.000066670    0.000012477   -0.000010417
     20        1          -0.000067090    0.000015205   -0.000064704
     21        1           0.000014153   -0.000018510   -0.000021768
     22        1           0.000019564   -0.000008221   -0.000042457
     23        1           0.000026120   -0.000045568    0.000029423
     24        1          -0.000015337    0.000036503   -0.000024216
     25        1          -0.000111263   -0.000031085    0.000008592
     26        1          -0.000007315   -0.000007860   -0.000029058
     27        1          -0.000007411    0.000010943    0.000092342
     28        1          -0.000000109    0.000021212    0.000022347
     29        1          -0.000055008   -0.000025783    0.000016103
     30        1          -0.000003735   -0.000014752    0.000008337
     31        1           0.000031172   -0.000011108    0.000011717
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000208928 RMS     0.000065085

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000098909 RMS     0.000032430
 Search for a local minimum.
 Step number  34 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   28   29   30   31   32
                                                     33   34
 DE= -5.95D-06 DEPred=-5.26D-06 R= 1.13D+00
 SS=  1.41D+00  RLast= 4.63D-02 DXNew= 1.6991D+00 1.3879D-01
 Trust test= 1.13D+00 RLast= 4.63D-02 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00076   0.00101   0.00140   0.00248   0.00470
     Eigenvalues ---    0.00836   0.01046   0.01339   0.01642   0.01684
     Eigenvalues ---    0.01997   0.02041   0.02130   0.02370   0.02407
     Eigenvalues ---    0.02502   0.03224   0.03408   0.03793   0.04120
     Eigenvalues ---    0.04515   0.05153   0.05412   0.05729   0.06009
     Eigenvalues ---    0.06134   0.06308   0.06456   0.07239   0.07539
     Eigenvalues ---    0.07920   0.08869   0.11143   0.11462   0.13771
     Eigenvalues ---    0.14267   0.15110   0.15947   0.16053   0.16330
     Eigenvalues ---    0.16608   0.17801   0.18349   0.18884   0.21672
     Eigenvalues ---    0.22346   0.23534   0.24125   0.24479   0.24661
     Eigenvalues ---    0.24844   0.25467   0.26562   0.27721   0.28251
     Eigenvalues ---    0.32138   0.33543   0.33944   0.34200   0.34242
     Eigenvalues ---    0.34505   0.34749   0.34809   0.35780   0.36162
     Eigenvalues ---    0.37482   0.38631   0.39358   0.41252   0.42210
     Eigenvalues ---    0.43367   0.44287   0.45402   0.47138   0.47641
     Eigenvalues ---    0.50303   0.52361   0.52801   0.52957   0.53547
     Eigenvalues ---    0.54545   0.57639   0.59634   0.61431   0.65470
     Eigenvalues ---    0.85397   0.987061000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32   31   30
 RFO step:  Lambda=-5.22574014D-07.
 DIIS coeffs:      0.96870      0.28755     -0.37301      0.14699     -0.03023
 Iteration  1 RMS(Cart)=  0.00417313 RMS(Int)=  0.00001878
 Iteration  2 RMS(Cart)=  0.00001862 RMS(Int)=  0.00000101
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000101
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70612   0.00005   0.00003   0.00011   0.00014   2.70626
    R2        2.71005   0.00006  -0.00011   0.00007  -0.00004   2.71001
    R3        2.65119  -0.00009   0.00010  -0.00015  -0.00004   2.65115
    R4        1.82884  -0.00002  -0.00003  -0.00004  -0.00007   1.82877
    R5        2.67168   0.00004  -0.00007   0.00006  -0.00001   2.67167
    R6        1.82554  -0.00004   0.00006  -0.00004   0.00002   1.82556
    R7        2.68005  -0.00007   0.00005  -0.00016  -0.00011   2.67994
    R8        1.82291  -0.00003   0.00005  -0.00007  -0.00001   1.82289
    R9        2.34087   0.00003  -0.00002   0.00000  -0.00001   2.34086
   R10        2.73799  -0.00007   0.00000   0.00000   0.00000   2.73800
   R11        2.63995   0.00004  -0.00005  -0.00002  -0.00007   2.63987
   R12        2.67475  -0.00002   0.00003   0.00023   0.00026   2.67501
   R13        2.54579   0.00005  -0.00006  -0.00006  -0.00012   2.54567
   R14        2.63406   0.00003   0.00001   0.00010   0.00012   2.63417
   R15        2.63243   0.00003  -0.00002   0.00008   0.00007   2.63249
   R16        2.50002  -0.00004   0.00003  -0.00003   0.00000   2.50002
   R17        2.68737  -0.00001   0.00005   0.00003   0.00008   2.68745
   R18        2.61780   0.00002  -0.00003  -0.00002  -0.00005   2.61775
   R19        1.88118  -0.00003   0.00003  -0.00004  -0.00002   1.88117
   R20        2.96298  -0.00003  -0.00002  -0.00001  -0.00003   2.96295
   R21        2.92012   0.00010  -0.00001  -0.00010  -0.00011   2.92000
   R22        2.12217   0.00009  -0.00007   0.00018   0.00012   2.12229
   R23        2.13874  -0.00001   0.00005  -0.00004   0.00001   2.13876
   R24        2.91382   0.00000   0.00002  -0.00006  -0.00004   2.91378
   R25        2.12104   0.00003  -0.00002   0.00010   0.00008   2.12113
   R26        2.88936  -0.00008   0.00001  -0.00034  -0.00034   2.88903
   R27        2.12506   0.00004   0.00004   0.00015   0.00019   2.12525
   R28        2.12077   0.00001   0.00011  -0.00004   0.00006   2.12084
   R29        2.12201   0.00009  -0.00019   0.00023   0.00004   2.12206
   R30        2.72876   0.00000  -0.00002  -0.00002  -0.00005   2.72871
   R31        2.07314   0.00002   0.00001   0.00000   0.00001   2.07315
   R32        2.75165  -0.00001  -0.00003  -0.00005  -0.00008   2.75157
   R33        2.10231   0.00001  -0.00001   0.00003   0.00002   2.10233
    A1        1.93269  -0.00002  -0.00006  -0.00011  -0.00018   1.93251
    A2        1.89248   0.00000   0.00011   0.00002   0.00013   1.89261
    A3        1.86145   0.00001  -0.00007  -0.00007  -0.00014   1.86131
    A4        1.86051  -0.00008  -0.00029  -0.00029  -0.00058   1.85992
    A5        2.21436   0.00001  -0.00011   0.00062   0.00051   2.21487
    A6        2.21977  -0.00005   0.00010  -0.00057  -0.00047   2.21930
    A7        1.84612   0.00004   0.00000   0.00002   0.00002   1.84614
    A8        1.83211   0.00001   0.00002   0.00005   0.00006   1.83217
    A9        1.98750   0.00001  -0.00003   0.00007   0.00004   1.98754
   A10        2.12967  -0.00002   0.00003  -0.00007  -0.00003   2.12964
   A11        2.06061   0.00002  -0.00008   0.00008   0.00001   2.06061
   A12        2.09288  -0.00001   0.00004  -0.00001   0.00003   2.09291
   A13        1.91384  -0.00004  -0.00018  -0.00045  -0.00063   1.91322
   A14        1.99045   0.00005   0.00019   0.00045   0.00064   1.99110
   A15        1.83104   0.00001  -0.00007   0.00008   0.00000   1.83105
   A16        1.81869  -0.00001  -0.00008  -0.00006  -0.00014   1.81855
   A17        1.96489   0.00000   0.00006   0.00009   0.00015   1.96505
   A18        1.94856  -0.00001   0.00007  -0.00011  -0.00003   1.94853
   A19        1.91382  -0.00004   0.00018  -0.00015   0.00003   1.91385
   A20        1.86985   0.00003  -0.00008  -0.00033  -0.00041   1.86944
   A21        1.84568   0.00001   0.00002  -0.00007  -0.00005   1.84563
   A22        1.99531  -0.00003  -0.00007   0.00015   0.00008   1.99539
   A23        1.89889   0.00005  -0.00005   0.00033   0.00029   1.89918
   A24        1.93424  -0.00001   0.00000   0.00004   0.00005   1.93429
   A25        1.87962   0.00003   0.00015   0.00042   0.00057   1.88018
   A26        1.93394   0.00001   0.00000   0.00017   0.00017   1.93411
   A27        1.92956  -0.00003   0.00005  -0.00060  -0.00054   1.92902
   A28        1.84690   0.00000  -0.00007   0.00000  -0.00007   1.84682
   A29        1.93910   0.00000  -0.00011  -0.00004  -0.00015   1.93895
   A30        1.93255   0.00000  -0.00002   0.00008   0.00007   1.93262
   A31        1.88684   0.00001   0.00009  -0.00015  -0.00006   1.88678
   A32        1.90629  -0.00005   0.00011  -0.00014  -0.00003   1.90626
   A33        1.83909   0.00001   0.00000  -0.00004  -0.00004   1.83905
   A34        1.96308   0.00001   0.00005   0.00007   0.00011   1.96320
   A35        1.94108  -0.00002   0.00010  -0.00001   0.00009   1.94117
   A36        1.92267   0.00004  -0.00034   0.00026  -0.00008   1.92259
   A37        1.85629  -0.00002  -0.00033  -0.00019  -0.00053   1.85576
   A38        1.93330  -0.00001  -0.00066  -0.00015  -0.00081   1.93249
   A39        1.92214   0.00005   0.00076   0.00024   0.00100   1.92313
   A40        1.91355   0.00008  -0.00013   0.00067   0.00055   1.91409
   A41        1.93339  -0.00009   0.00029  -0.00046  -0.00017   1.93321
   A42        1.90500  -0.00001   0.00006  -0.00011  -0.00004   1.90496
   A43        2.27130   0.00002  -0.00003   0.00013   0.00009   2.27139
   A44        1.84598  -0.00001   0.00001   0.00002   0.00003   1.84601
   A45        2.16590  -0.00001   0.00002  -0.00015  -0.00013   2.16578
   A46        1.97590  -0.00003  -0.00001  -0.00007  -0.00008   1.97582
   A47        2.10834   0.00003  -0.00016  -0.00003  -0.00019   2.10815
   A48        2.19888   0.00000   0.00017   0.00007   0.00024   2.19912
   A49        1.92455   0.00000  -0.00002   0.00000  -0.00002   1.92454
   A50        2.27354   0.00001  -0.00002  -0.00010  -0.00011   2.27343
   A51        2.08505  -0.00001   0.00003   0.00010   0.00013   2.08518
   A52        2.07206   0.00000  -0.00002  -0.00004  -0.00006   2.07200
   A53        2.23321  -0.00002   0.00007   0.00003   0.00010   2.23331
   A54        1.97791   0.00002  -0.00005   0.00001  -0.00004   1.97787
   A55        2.22031   0.00001  -0.00001   0.00003   0.00002   2.22034
   A56        2.03349  -0.00001  -0.00001  -0.00003  -0.00004   2.03345
   A57        2.02938   0.00000   0.00002   0.00000   0.00001   2.02940
    D1       -1.80487   0.00005   0.00051   0.00178   0.00229  -1.80258
    D2        0.36973   0.00000   0.00049   0.00165   0.00214   0.37187
    D3        2.43375   0.00000   0.00046   0.00151   0.00197   2.43571
    D4       -0.28759   0.00000   0.00035  -0.00097  -0.00062  -0.28821
    D5        1.85363  -0.00001   0.00053  -0.00107  -0.00054   1.85310
    D6       -2.36447   0.00002   0.00019  -0.00086  -0.00067  -2.36514
    D7       -1.36140  -0.00002  -0.00250  -0.00184  -0.00434  -1.36574
    D8        0.67019  -0.00002  -0.00260  -0.00194  -0.00454   0.66565
    D9        2.80759   0.00000  -0.00244  -0.00175  -0.00420   2.80339
   D10        2.98542   0.00004  -0.00039   0.00546   0.00507   2.99050
   D11       -1.28542   0.00006  -0.00040   0.00579   0.00540  -1.28002
   D12        0.86397   0.00004  -0.00038   0.00560   0.00522   0.86920
   D13       -3.02435  -0.00008  -0.01588  -0.00091  -0.01678  -3.04113
   D14       -0.94614   0.00000  -0.01660  -0.00029  -0.01689  -0.96302
   D15        1.16294   0.00002  -0.01644  -0.00037  -0.01681   1.14613
   D16        3.13455  -0.00002   0.00026  -0.00300  -0.00273   3.13182
   D17        1.03467  -0.00001   0.00028  -0.00256  -0.00228   1.03239
   D18       -1.13773  -0.00001   0.00036  -0.00298  -0.00262  -1.14035
   D19       -0.10123   0.00001   0.00007  -0.00189  -0.00183  -0.10306
   D20       -2.20111   0.00003   0.00008  -0.00145  -0.00137  -2.20248
   D21        1.90967   0.00003   0.00016  -0.00187  -0.00171   1.90796
   D22       -0.06050   0.00000  -0.00004   0.00052   0.00048  -0.06002
   D23        3.07713  -0.00001  -0.00003  -0.00002  -0.00005   3.07708
   D24       -3.12415  -0.00003   0.00011  -0.00036  -0.00024  -3.12440
   D25        0.01348  -0.00004   0.00013  -0.00090  -0.00077   0.01271
   D26       -3.07841   0.00004   0.00041   0.00036   0.00077  -3.07764
   D27        0.05081  -0.00003  -0.00016  -0.00117  -0.00133   0.04948
   D28       -0.01508   0.00007   0.00024   0.00132   0.00155  -0.01352
   D29        3.11414   0.00000  -0.00033  -0.00021  -0.00055   3.11359
   D30        0.00960  -0.00007  -0.00050  -0.00112  -0.00163   0.00797
   D31       -3.11885   0.00000   0.00010   0.00050   0.00061  -3.11824
   D32       -0.00049   0.00005   0.00057   0.00050   0.00108   0.00059
   D33        3.13219   0.00003   0.00021   0.00038   0.00059   3.13278
   D34        3.13544  -0.00001   0.00007  -0.00055  -0.00048   3.13496
   D35       -0.00155   0.00000   0.00005   0.00008   0.00013  -0.00142
   D36        0.00553  -0.00001  -0.00001  -0.00020  -0.00020   0.00533
   D37       -3.13725   0.00001   0.00009   0.00009   0.00018  -3.13707
   D38        3.13749   0.00000   0.00014  -0.00043  -0.00029   3.13720
   D39       -0.00287   0.00000  -0.00006  -0.00034  -0.00041  -0.00328
   D40       -0.01164   0.00000   0.00000  -0.00032  -0.00033  -0.01197
   D41        3.13118   0.00000  -0.00021  -0.00024  -0.00044   3.13074
   D42       -0.00338   0.00001   0.00002   0.00036   0.00037  -0.00301
   D43        3.13940  -0.00001  -0.00008   0.00007  -0.00001   3.13939
   D44       -3.13730   0.00001   0.00016   0.00025   0.00041  -3.13689
   D45        0.00548  -0.00001   0.00007  -0.00004   0.00003   0.00551
   D46        1.84002   0.00004  -0.00102  -0.00139  -0.00241   1.83761
   D47       -2.31896  -0.00001  -0.00089  -0.00173  -0.00262  -2.32158
   D48       -0.16549   0.00001  -0.00100  -0.00114  -0.00214  -0.16764
   D49       -0.29730   0.00000  -0.00112  -0.00165  -0.00276  -0.30006
   D50        1.82691  -0.00005  -0.00098  -0.00198  -0.00297   1.82394
   D51       -2.30281  -0.00002  -0.00109  -0.00140  -0.00249  -2.30530
   D52       -2.41180   0.00002  -0.00119  -0.00153  -0.00272  -2.41452
   D53       -0.28760  -0.00003  -0.00106  -0.00187  -0.00292  -0.29052
   D54        1.86587   0.00000  -0.00116  -0.00128  -0.00245   1.86342
   D55        0.10968   0.00004   0.00148   0.00183   0.00331   0.11298
   D56       -1.95941   0.00002   0.00144   0.00142   0.00287  -1.95655
   D57        2.22518   0.00003   0.00157   0.00134   0.00291   2.22809
   D58        2.19584   0.00002   0.00131   0.00148   0.00279   2.19864
   D59        0.12675  -0.00001   0.00128   0.00108   0.00236   0.12911
   D60       -1.97184   0.00000   0.00141   0.00099   0.00240  -1.96944
   D61       -1.96199   0.00000   0.00138   0.00150   0.00288  -1.95912
   D62        2.25210  -0.00002   0.00135   0.00109   0.00244   2.25454
   D63        0.15351  -0.00002   0.00147   0.00101   0.00248   0.15599
   D64       -1.94949  -0.00003  -0.00118  -0.00073  -0.00190  -1.95139
   D65        2.22753   0.00002  -0.00140  -0.00049  -0.00190   2.22564
   D66        0.06149  -0.00003  -0.00107  -0.00087  -0.00194   0.05955
   D67        0.08316   0.00001  -0.00105  -0.00014  -0.00119   0.08197
   D68       -2.02300   0.00005  -0.00127   0.00009  -0.00118  -2.02418
   D69        2.09414   0.00001  -0.00093  -0.00029  -0.00123   2.09292
   D70        2.18603   0.00000  -0.00123  -0.00014  -0.00138   2.18465
   D71        0.07987   0.00005  -0.00146   0.00009  -0.00137   0.07850
   D72       -2.08617   0.00000  -0.00112  -0.00029  -0.00141  -2.08758
   D73        3.08833   0.00002   0.00003   0.00057   0.00060   3.08893
   D74        0.99724   0.00000   0.00109   0.00049   0.00158   0.99882
   D75       -1.10626   0.00002   0.00091   0.00048   0.00139  -1.10487
   D76       -1.09991   0.00000   0.00025   0.00033   0.00057  -1.09934
   D77        3.09218  -0.00002   0.00130   0.00025   0.00155   3.09374
   D78        0.98868   0.00000   0.00112   0.00024   0.00136   0.99004
   D79        1.07629   0.00001   0.00015   0.00056   0.00071   1.07699
   D80       -1.01481  -0.00001   0.00121   0.00048   0.00169  -1.01312
   D81       -3.11831   0.00001   0.00103   0.00047   0.00150  -3.11681
   D82       -0.00850   0.00000  -0.00044   0.00027  -0.00017  -0.00867
   D83        3.14090   0.00001  -0.00012   0.00038   0.00026   3.14116
   D84        3.12943  -0.00001  -0.00043  -0.00023  -0.00065   3.12878
   D85       -0.00435   0.00000  -0.00011  -0.00012  -0.00022  -0.00457
   D86        0.01716   0.00001   0.00028   0.00046   0.00074   0.01790
   D87       -3.12580   0.00001   0.00050   0.00037   0.00087  -3.12493
   D88       -3.13404  -0.00001  -0.00012   0.00033   0.00021  -3.13383
   D89        0.00619   0.00000   0.00010   0.00023   0.00034   0.00653
         Item               Value     Threshold  Converged?
 Maximum Force            0.000099     0.000450     YES
 RMS     Force            0.000032     0.000300     YES
 Maximum Displacement     0.028515     0.001800     NO 
 RMS     Displacement     0.004173     0.001200     NO 
 Predicted change in Energy=-1.741594D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.161592    0.222839    1.365162
      2          8           0        1.815324   -2.847449    0.325895
      3          8           0        3.947183   -1.795087   -0.605172
      4          8           0        4.085189    1.719752   -1.315101
      5          8           0       -4.335350    1.669608   -0.646668
      6          7           0       -0.066066    0.185959    0.602133
      7          7           0       -1.407076    2.047494    0.361989
      8          7           0       -1.747410   -1.564906   -0.111159
      9          7           0       -3.881847   -0.575578   -0.703919
     10          6           0        1.607848   -1.553203   -0.174190
     11          6           0        1.076308   -0.624830    0.972097
     12          6           0        2.895215   -0.852327   -0.663170
     13          6           0        3.143162    0.306738    0.323020
     14          6           0        3.047905    1.676622   -0.348988
     15          6           0       -1.308222   -0.269744    0.153933
     16          6           0       -0.190709    1.591219    0.718320
     17          6           0       -2.127987    0.909461    0.003873
     18          6           0       -3.502557    0.772533   -0.456505
     19          6           0       -3.004166   -1.631242   -0.519045
     20          1           0        0.864093   -1.680571   -1.005985
     21          1           0        0.811679   -1.230846    1.890600
     22          1           0        2.771602   -0.464442   -1.709193
     23          1           0        4.136202    0.196569    0.839291
     24          1           0        3.185861    2.484114    0.418135
     25          1           0        2.049578    1.807617   -0.846167
     26          1           0        2.648142   -2.855306    0.818720
     27          1           0        4.707647   -1.388284   -1.040434
     28          1           0        0.645756    2.201031    1.081647
     29          1           0        4.087210    2.614033   -1.676730
     30          1           0       -3.401820   -2.646664   -0.739173
     31          1           0       -4.811687   -0.751309   -1.012915
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.259855   0.000000
     3  O    3.338051   2.553268   0.000000
     4  O    3.622814   5.357657   3.588473   0.000000
     5  O    6.953478   7.692885   8.978096   8.447177   0.000000
     6  N    2.355001   3.580153   4.635547   4.822989   4.689084
     7  N    4.131720   5.860515   6.661000   5.751958   3.120093
     8  N    4.544871   3.811693   5.720614   6.801299   4.176875
     9  N    6.437524   6.219298   7.924056   8.313588   2.291245
    10  C    2.414656   1.402927   2.390971   4.260415   6.777268
    11  C    1.432091   2.429765   3.478391   4.447663   6.096793
    12  C    2.410045   2.474859   1.413788   2.908031   7.657774
    13  C    1.434078   3.422289   2.434268   2.359547   7.663279
    14  C    2.416060   4.737293   3.595427   1.418165   7.389257
    15  C    3.708008   4.053477   5.524690   5.933384   3.683144
    16  C    2.797175   4.886711   5.508253   4.736520   4.364331
    17  C    4.552476   5.455985   6.677815   6.403110   2.423526
    18  C    5.975217   6.480454   7.881206   7.694694   1.238729
    19  C    5.802836   5.041881   6.953814   7.881740   3.561453
    20  H    3.305876   2.010062   3.111143   4.693955   6.195726
    21  H    2.052206   2.463537   4.047052   5.449625   6.429795
    22  H    3.208758   3.276396   2.090806   2.579055   7.496126
    23  H    2.043604   3.862137   2.467568   2.638957   8.726117
    24  H    2.656944   5.505674   4.465236   2.096938   7.639754
    25  H    2.722874   4.806063   4.079027   2.090773   6.389535
    26  H    3.163907   0.967743   2.199782   5.248757   8.449342
    27  H    3.855516   3.515900   0.966047   3.181632   9.554138
    28  H    2.508262   5.237004   5.451031   4.219684   5.299142
    29  H    4.321912   6.244979   4.539624   0.964634   8.537710
    30  H    6.604077   5.328534   7.399392   8.686346   4.417040
    31  H    7.431745   7.078382   8.830263   9.238608   2.494368
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.306793   0.000000
     8  N    2.530065   3.659116   0.000000
     9  N    4.104375   3.760474   2.426099   0.000000
    10  C    2.535616   4.726762   3.355871   5.601171   0.000000
    11  C    1.448885   3.698749   3.167107   5.234000   1.567924
    12  C    3.383521   5.288631   4.729319   6.782833   1.545200
    13  C    3.223606   4.872003   5.254451   7.154288   2.462476
    14  C    3.580995   4.526576   5.793023   7.295193   3.540634
    15  C    1.396962   2.328659   1.393056   2.730016   3.202874
    16  C    1.415554   1.347110   3.615588   4.510241   3.730787
    17  C    2.265588   1.393945   2.506104   2.404648   4.478045
    18  C    3.643386   2.585827   2.943370   1.422138   5.621832
    19  C    3.632037   4.106096   1.322954   1.385254   4.625548
    20  H    2.633472   4.574717   2.762977   4.882234   1.123066
    21  H    2.106636   4.243470   3.266125   5.402785   2.236327
    22  H    3.717204   5.297260   4.917947   6.729882   2.212681
    23  H    4.208968   5.863589   6.214744   8.201635   3.237502
    24  H    3.986277   4.613985   6.404052   7.782880   4.375032
    25  H    3.033694   3.669555   5.131400   6.393877   3.455690
    26  H    4.082049   6.378937   4.674472   7.082115   1.939988
    27  H    5.288156   7.152705   6.523994   8.634416   3.222782
    28  H    2.190238   2.180734   4.618691   5.603302   4.073945
    29  H    5.323388   5.887658   7.345565   8.638625   5.076487
    30  H    4.577129   5.217920   2.074048   2.126280   5.158647
    31  H    5.099782   4.616822   3.296195   0.995471   6.523567
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.456476   0.000000
    13  C    2.358179   1.541908   0.000000
    14  C    3.305925   2.552960   1.528806   0.000000
    15  C    2.545872   4.321568   4.491742   4.797616   0.000000
    16  C    2.565270   4.171614   3.594558   3.411021   2.242889
    17  C    3.682256   5.364830   5.315086   5.244321   1.443972
    18  C    4.995952   6.604118   6.707474   6.613433   2.504812
    19  C    4.459444   5.952326   6.500345   6.899163   2.276577
    20  H    2.252206   2.220128   3.303000   4.058500   2.838098
    21  H    1.131783   3.317550   3.202700   4.297654   2.904085
    22  H    3.176328   1.122452   2.205145   2.551599   4.489333
    23  H    3.171007   2.213057   1.124634   2.187911   5.507170
    24  H    3.797713   3.519309   2.179870   1.122298   5.277340
    25  H    3.189065   2.797122   2.194438   1.122944   4.073138
    26  H    2.732985   2.503790   3.238717   4.696990   4.772829
    27  H    4.221346   1.927300   2.679500   3.553377   6.234447
    28  H    2.860571   4.174620   3.225042   2.844652   3.283811
    29  H    5.154808   3.803131   3.195909   1.929195   6.385780
    30  H    5.202873   6.548136   7.258625   7.774446   3.290979
    31  H    6.214882   7.715496   8.135343   8.252808   3.723937
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.174460   0.000000
    18  C    3.608157   1.456070   0.000000
    19  C    4.453186   2.737938   2.455695   0.000000
    20  H    3.845835   4.084192   5.038580   3.899100   0.000000
    21  H    3.216065   4.096619   5.304250   4.530715   2.931758
    22  H    4.346705   5.369188   6.516472   6.011437   2.368979
    23  H    4.547730   6.359733   7.769264   7.494720   4.199452
    24  H    3.505510   5.557709   6.959127   7.492056   4.976277
    25  H    2.741046   4.356754   5.661223   6.121527   3.687597
    26  H    5.276432   6.135866   7.253862   5.936037   2.809338
    27  H    5.997044   7.286706   8.509850   7.733236   3.854805
    28  H    1.097065   3.243979   4.649196   5.529056   4.412790
    29  H    5.008293   6.660230   7.904722   8.345670   5.411285
    30  H    5.513182   3.849778   3.432340   1.112505   4.382071
    31  H    5.462422   3.315760   2.084589   2.070102   5.751353
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.169794   0.000000
    23  H    3.767654   2.965440   0.000000
    24  H    4.648206   3.659388   2.512645   0.000000
    25  H    4.272534   2.535426   3.128936   1.829548   0.000000
    26  H    2.675891   3.481639   3.395391   5.381358   4.987281
    27  H    4.877941   2.246995   2.524217   4.408937   4.161352
    28  H    3.529832   4.405991   4.032347   2.640553   2.417015
    29  H    6.183692   3.347968   3.489541   2.284244   2.343520
    30  H    5.164671   6.619228   8.209586   8.429816   7.040583
    31  H    6.346858   7.620589   9.186614   8.745093   7.324812
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.138497   0.000000
    28  H    5.444742   5.821114   0.000000
    29  H    6.181574   4.099799   4.429766   0.000000
    30  H    6.250809   8.212048   6.572550   9.199974   0.000000
    31  H    7.964342   9.540661   6.548831   9.537114   2.378031
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.878639   -0.380946    1.408248
      2          8           0       -1.737603    2.684465    0.308241
      3          8           0       -3.774076    1.462556   -0.629251
      4          8           0       -3.648867   -2.066846   -1.265479
      5          8           0        4.735232   -1.396883   -0.482637
      6          7           0        0.352014   -0.199331    0.675284
      7          7           0        1.826552   -1.963985    0.493560
      8          7           0        1.914169    1.653138   -0.052217
      9          7           0        4.122837    0.808184   -0.594243
     10          6           0       -1.430262    1.398587   -0.161079
     11          6           0       -0.851062    0.534474    1.012046
     12          6           0       -2.656456    0.597004   -0.652561
     13          6           0       -2.835664   -0.556547    0.354755
     14          6           0       -2.632196   -1.929439   -0.286352
     15          6           0        1.564987    0.335392    0.234526
     16          6           0        0.575310   -1.589305    0.823278
     17          6           0        2.469385   -0.784539    0.121063
     18          6           0        3.837458   -0.558410   -0.323214
     19          6           0        3.169007    1.801461   -0.444125
     20          1           0       -0.684959    1.562183   -0.985116
     21          1           0       -0.644600    1.176582    1.920893
     22          1           0       -2.489416    0.197769   -1.688228
     23          1           0       -3.841803   -0.507659    0.854852
     24          1           0       -2.723577   -2.728951    0.495942
     25          1           0       -1.619582   -1.998324   -0.766843
     26          1           0       -2.576258    2.642385    0.789295
     27          1           0       -4.496689    0.993257   -1.066098
     28          1           0       -0.220719   -2.250225    1.188071
     29          1           0       -3.581247   -2.966142   -1.607844
     30          1           0        3.496140    2.838178   -0.680491
     31          1           0        5.042287    1.044072   -0.894131
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7284336      0.2312169      0.1933242
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       866.6875094702 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.211410384116     A.U. after   11 cycles
             Convg  =    0.5075D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000105735    0.000047398    0.000065760
      2        8           0.000013402    0.000043204    0.000012529
      3        8          -0.000008416   -0.000075781   -0.000107906
      4        8          -0.000006252    0.000067382   -0.000063196
      5        8          -0.000013352    0.000036816   -0.000006883
      6        7           0.000056284    0.000105567    0.000075606
      7        7          -0.000071623    0.000025623   -0.000059582
      8        7          -0.000034499   -0.000005985   -0.000029635
      9        7          -0.000058146    0.000072557   -0.000018596
     10        6          -0.000024780   -0.000155385    0.000021548
     11        6          -0.000076731   -0.000029048    0.000032019
     12        6           0.000034037    0.000049608    0.000060703
     13        6           0.000108779    0.000048442   -0.000041115
     14        6           0.000121733    0.000019577    0.000035819
     15        6          -0.000009258   -0.000062367   -0.000020668
     16        6           0.000098089   -0.000173364    0.000033098
     17        6           0.000009008    0.000084435    0.000023082
     18        6           0.000011830   -0.000111209    0.000016370
     19        6           0.000057242   -0.000002118    0.000029077
     20        1          -0.000041151    0.000031587   -0.000039348
     21        1           0.000007650    0.000000755   -0.000033935
     22        1           0.000002880    0.000008497   -0.000030657
     23        1          -0.000019051   -0.000049373    0.000004860
     24        1          -0.000029885    0.000020902   -0.000005073
     25        1          -0.000076893   -0.000023534   -0.000007158
     26        1           0.000008037    0.000007065   -0.000004588
     27        1          -0.000002329    0.000009899    0.000077866
     28        1          -0.000000917    0.000038061   -0.000010720
     29        1           0.000023670   -0.000006440   -0.000011409
     30        1          -0.000000295   -0.000011281   -0.000000728
     31        1           0.000026673   -0.000011491    0.000002858
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000173364 RMS     0.000052592

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000121095 RMS     0.000028105
 Search for a local minimum.
 Step number  35 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   28   29   30   31   32
                                                     33   34   35
 DE= -1.56D-06 DEPred=-1.74D-06 R= 8.97D-01
 SS=  1.41D+00  RLast= 3.49D-02 DXNew= 1.6991D+00 1.0459D-01
 Trust test= 8.97D-01 RLast= 3.49D-02 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00074   0.00108   0.00130   0.00255   0.00495
     Eigenvalues ---    0.00754   0.00979   0.01317   0.01648   0.01685
     Eigenvalues ---    0.01997   0.02041   0.02132   0.02369   0.02420
     Eigenvalues ---    0.02498   0.03282   0.03414   0.04052   0.04255
     Eigenvalues ---    0.04464   0.05145   0.05402   0.05729   0.06037
     Eigenvalues ---    0.06146   0.06325   0.06462   0.07242   0.07524
     Eigenvalues ---    0.07970   0.08768   0.11098   0.11509   0.13388
     Eigenvalues ---    0.14460   0.15107   0.15945   0.16044   0.16267
     Eigenvalues ---    0.16769   0.17892   0.18362   0.18894   0.21802
     Eigenvalues ---    0.22379   0.23644   0.24414   0.24544   0.24616
     Eigenvalues ---    0.24973   0.25466   0.26528   0.27660   0.28356
     Eigenvalues ---    0.32118   0.33543   0.34000   0.34155   0.34222
     Eigenvalues ---    0.34535   0.34788   0.34811   0.35809   0.36071
     Eigenvalues ---    0.37563   0.38693   0.39371   0.41270   0.42334
     Eigenvalues ---    0.43293   0.44277   0.45390   0.47103   0.47695
     Eigenvalues ---    0.50381   0.52352   0.52757   0.52944   0.53594
     Eigenvalues ---    0.54291   0.58300   0.59910   0.61385   0.65125
     Eigenvalues ---    0.85383   0.986331000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    35   34   33   32   31
 RFO step:  Lambda=-2.79817039D-07.
 DIIS coeffs:      1.13477     -0.02552     -0.17140      0.02739      0.03476
 Iteration  1 RMS(Cart)=  0.00135048 RMS(Int)=  0.00000202
 Iteration  2 RMS(Cart)=  0.00000246 RMS(Int)=  0.00000022
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000022
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70626   0.00003   0.00005   0.00002   0.00007   2.70633
    R2        2.71001   0.00012   0.00007   0.00017   0.00024   2.71025
    R3        2.65115  -0.00004  -0.00001  -0.00005  -0.00007   2.65108
    R4        1.82877   0.00000  -0.00002   0.00000  -0.00001   1.82876
    R5        2.67167   0.00003   0.00006  -0.00005   0.00000   2.67168
    R6        1.82556  -0.00003   0.00000  -0.00003  -0.00003   1.82553
    R7        2.67994   0.00007   0.00006  -0.00003   0.00003   2.67998
    R8        1.82289   0.00000  -0.00001   0.00000  -0.00001   1.82288
    R9        2.34086   0.00004   0.00000   0.00003   0.00003   2.34089
   R10        2.73800  -0.00007  -0.00001  -0.00010  -0.00011   2.73789
   R11        2.63987   0.00003  -0.00003   0.00004   0.00002   2.63989
   R12        2.67501  -0.00009   0.00005  -0.00018  -0.00012   2.67489
   R13        2.54567   0.00009  -0.00002   0.00010   0.00008   2.54575
   R14        2.63417  -0.00003   0.00002  -0.00005  -0.00003   2.63414
   R15        2.63249   0.00000   0.00001   0.00001   0.00002   2.63252
   R16        2.50002  -0.00004  -0.00001  -0.00003  -0.00004   2.49998
   R17        2.68745  -0.00003   0.00001  -0.00005  -0.00004   2.68741
   R18        2.61775   0.00003   0.00000   0.00006   0.00006   2.61781
   R19        1.88117  -0.00002  -0.00001  -0.00004  -0.00005   1.88112
   R20        2.96295   0.00003  -0.00002   0.00012   0.00009   2.96304
   R21        2.92000   0.00007  -0.00003   0.00007   0.00004   2.92004
   R22        2.12229   0.00005   0.00003   0.00010   0.00013   2.12242
   R23        2.13876  -0.00003   0.00000  -0.00006  -0.00006   2.13870
   R24        2.91378   0.00004   0.00008  -0.00002   0.00006   2.91384
   R25        2.12113   0.00003   0.00005   0.00006   0.00011   2.12123
   R26        2.88903   0.00009   0.00012  -0.00004   0.00008   2.88911
   R27        2.12525  -0.00001   0.00005  -0.00002   0.00003   2.12528
   R28        2.12084   0.00001  -0.00004   0.00003   0.00000   2.12083
   R29        2.12206   0.00007   0.00009   0.00011   0.00020   2.12226
   R30        2.72871   0.00002  -0.00002   0.00003   0.00002   2.72873
   R31        2.07315   0.00002  -0.00002   0.00004   0.00002   2.07318
   R32        2.75157   0.00001  -0.00001   0.00002   0.00001   2.75158
   R33        2.10233   0.00001   0.00000   0.00003   0.00003   2.10236
    A1        1.93251   0.00000   0.00001   0.00004   0.00005   1.93256
    A2        1.89261  -0.00002  -0.00001   0.00006   0.00006   1.89266
    A3        1.86131   0.00001   0.00006  -0.00016  -0.00011   1.86120
    A4        1.85992   0.00005   0.00015   0.00001   0.00016   1.86008
    A5        2.21487  -0.00002   0.00016  -0.00022  -0.00006   2.21481
    A6        2.21930   0.00000  -0.00014   0.00024   0.00010   2.21940
    A7        1.84614   0.00002   0.00000   0.00004   0.00004   1.84618
    A8        1.83217  -0.00001   0.00000   0.00000   0.00000   1.83217
    A9        1.98754   0.00000   0.00001  -0.00001   0.00001   1.98755
   A10        2.12964  -0.00001  -0.00001  -0.00005  -0.00006   2.12957
   A11        2.06061   0.00002   0.00002   0.00010   0.00011   2.06073
   A12        2.09291  -0.00001  -0.00001  -0.00004  -0.00005   2.09286
   A13        1.91322   0.00000  -0.00012   0.00003  -0.00009   1.91312
   A14        1.99110  -0.00001   0.00014  -0.00003   0.00012   1.99121
   A15        1.83105   0.00002   0.00004   0.00021   0.00025   1.83129
   A16        1.81855   0.00000  -0.00002  -0.00014  -0.00016   1.81839
   A17        1.96505  -0.00001   0.00001  -0.00009  -0.00008   1.96497
   A18        1.94853   0.00000  -0.00006   0.00002  -0.00004   1.94849
   A19        1.91385  -0.00003  -0.00004  -0.00009  -0.00013   1.91372
   A20        1.86944   0.00002  -0.00010   0.00015   0.00005   1.86949
   A21        1.84563   0.00001   0.00000   0.00007   0.00007   1.84570
   A22        1.99539  -0.00001   0.00001  -0.00001   0.00000   1.99539
   A23        1.89918   0.00002   0.00011   0.00000   0.00011   1.89929
   A24        1.93429  -0.00001   0.00002  -0.00012  -0.00010   1.93419
   A25        1.88018  -0.00005   0.00010  -0.00022  -0.00012   1.88006
   A26        1.93411   0.00004   0.00008   0.00027   0.00035   1.93447
   A27        1.92902   0.00000  -0.00015  -0.00016  -0.00031   1.92871
   A28        1.84682   0.00002   0.00000   0.00012   0.00012   1.84694
   A29        1.93895   0.00002  -0.00010   0.00010   0.00000   1.93895
   A30        1.93262  -0.00003   0.00008  -0.00010  -0.00001   1.93261
   A31        1.88678  -0.00002  -0.00007   0.00007   0.00000   1.88678
   A32        1.90626   0.00000  -0.00003  -0.00015  -0.00019   1.90607
   A33        1.83905   0.00000  -0.00006  -0.00003  -0.00009   1.83896
   A34        1.96320   0.00000   0.00016   0.00003   0.00019   1.96338
   A35        1.94117  -0.00001  -0.00007  -0.00016  -0.00024   1.94093
   A36        1.92259   0.00003   0.00005   0.00024   0.00030   1.92288
   A37        1.85576   0.00011   0.00011   0.00015   0.00026   1.85602
   A38        1.93249  -0.00003  -0.00012   0.00009  -0.00002   1.93246
   A39        1.92313  -0.00002   0.00004   0.00006   0.00010   1.92323
   A40        1.91409   0.00001   0.00019   0.00009   0.00028   1.91438
   A41        1.93321  -0.00008  -0.00012  -0.00025  -0.00037   1.93284
   A42        1.90496   0.00001  -0.00011  -0.00013  -0.00023   1.90472
   A43        2.27139   0.00001   0.00002   0.00001   0.00003   2.27142
   A44        1.84601  -0.00001   0.00001  -0.00003  -0.00002   1.84598
   A45        2.16578   0.00000  -0.00003   0.00002  -0.00001   2.16577
   A46        1.97582   0.00000  -0.00001   0.00000  -0.00001   1.97581
   A47        2.10815   0.00003  -0.00001   0.00017   0.00017   2.10832
   A48        2.19912  -0.00003   0.00002  -0.00017  -0.00015   2.19896
   A49        1.92454   0.00000   0.00001  -0.00001   0.00000   1.92453
   A50        2.27343   0.00002  -0.00003   0.00007   0.00004   2.27347
   A51        2.08518  -0.00002   0.00003  -0.00006  -0.00003   2.08515
   A52        2.07200   0.00001   0.00000   0.00001   0.00001   2.07201
   A53        2.23331  -0.00003   0.00000  -0.00008  -0.00008   2.23323
   A54        1.97787   0.00002   0.00000   0.00007   0.00007   1.97794
   A55        2.22034   0.00001   0.00001   0.00003   0.00003   2.22037
   A56        2.03345  -0.00001   0.00000  -0.00004  -0.00004   2.03341
   A57        2.02940   0.00000  -0.00001   0.00001   0.00001   2.02940
    D1       -1.80258   0.00000   0.00048  -0.00074  -0.00026  -1.80284
    D2        0.37187  -0.00002   0.00040  -0.00071  -0.00031   0.37156
    D3        2.43571  -0.00001   0.00038  -0.00074  -0.00036   2.43535
    D4       -0.28821   0.00002   0.00006   0.00133   0.00138  -0.28682
    D5        1.85310   0.00000   0.00019   0.00131   0.00150   1.85460
    D6       -2.36514   0.00004   0.00020   0.00150   0.00171  -2.36343
    D7       -1.36574   0.00000  -0.00103   0.00053  -0.00050  -1.36624
    D8        0.66565  -0.00001  -0.00104   0.00036  -0.00068   0.66496
    D9        2.80339   0.00000  -0.00100   0.00051  -0.00049   2.80290
   D10        2.99050   0.00003   0.00153   0.00407   0.00560   2.99610
   D11       -1.28002   0.00005   0.00163   0.00423   0.00586  -1.27416
   D12        0.86920   0.00004   0.00169   0.00419   0.00587   0.87507
   D13       -3.04113  -0.00003   0.00125  -0.00369  -0.00244  -3.04357
   D14       -0.96302   0.00003   0.00149  -0.00344  -0.00195  -0.96498
   D15        1.14613   0.00001   0.00130  -0.00350  -0.00220   1.14393
   D16        3.13182   0.00000  -0.00102   0.00069  -0.00033   3.13149
   D17        1.03239   0.00000  -0.00087   0.00056  -0.00030   1.03209
   D18       -1.14035   0.00000  -0.00098   0.00073  -0.00026  -1.14060
   D19       -0.10306   0.00001  -0.00070   0.00168   0.00098  -0.10208
   D20       -2.20248   0.00001  -0.00054   0.00155   0.00101  -2.20148
   D21        1.90796   0.00001  -0.00066   0.00171   0.00105   1.90901
   D22       -0.06002   0.00001   0.00026   0.00076   0.00102  -0.05901
   D23        3.07708   0.00001   0.00013   0.00083   0.00096   3.07805
   D24       -3.12440   0.00000   0.00000  -0.00007  -0.00007  -3.12447
   D25        0.01271   0.00000  -0.00012   0.00000  -0.00012   0.01259
   D26       -3.07764  -0.00001  -0.00017  -0.00099  -0.00116  -3.07880
   D27        0.04948   0.00000  -0.00027  -0.00054  -0.00081   0.04866
   D28       -0.01352   0.00000   0.00011  -0.00019  -0.00008  -0.01360
   D29        3.11359   0.00001   0.00001   0.00026   0.00027   3.11386
   D30        0.00797   0.00001  -0.00004   0.00029   0.00025   0.00822
   D31       -3.11824  -0.00001   0.00007  -0.00019  -0.00013  -3.11837
   D32        0.00059  -0.00001  -0.00004  -0.00028  -0.00032   0.00027
   D33        3.13278  -0.00001  -0.00003  -0.00017  -0.00020   3.13258
   D34        3.13496   0.00000  -0.00016  -0.00007  -0.00024   3.13473
   D35       -0.00142   0.00000  -0.00002  -0.00016  -0.00018  -0.00159
   D36        0.00533   0.00000  -0.00003   0.00015   0.00012   0.00545
   D37       -3.13707   0.00000   0.00009  -0.00014  -0.00006  -3.13713
   D38        3.13720  -0.00001  -0.00015  -0.00011  -0.00027   3.13693
   D39       -0.00328   0.00000  -0.00013   0.00009  -0.00004  -0.00332
   D40       -0.01197   0.00000  -0.00012  -0.00003  -0.00015  -0.01212
   D41        3.13074   0.00000  -0.00010   0.00017   0.00008   3.13082
   D42       -0.00301   0.00000   0.00011  -0.00013  -0.00002  -0.00303
   D43        3.13939   0.00000   0.00000   0.00016   0.00016   3.13955
   D44       -3.13689   0.00000   0.00008  -0.00021  -0.00014  -3.13703
   D45        0.00551   0.00000  -0.00004   0.00008   0.00004   0.00555
   D46        1.83761   0.00000  -0.00058  -0.00027  -0.00085   1.83675
   D47       -2.32158  -0.00003  -0.00070  -0.00028  -0.00098  -2.32256
   D48       -0.16764  -0.00002  -0.00053  -0.00038  -0.00091  -0.16855
   D49       -0.30006   0.00001  -0.00068  -0.00017  -0.00085  -0.30091
   D50        1.82394  -0.00001  -0.00080  -0.00018  -0.00098   1.82296
   D51       -2.30530   0.00000  -0.00063  -0.00028  -0.00091  -2.30621
   D52       -2.41452   0.00002  -0.00060  -0.00005  -0.00065  -2.41517
   D53       -0.29052   0.00000  -0.00072  -0.00006  -0.00078  -0.29130
   D54        1.86342   0.00001  -0.00055  -0.00016  -0.00071   1.86271
   D55        0.11298   0.00003   0.00092   0.00123   0.00215   0.11514
   D56       -1.95655  -0.00001   0.00078   0.00096   0.00174  -1.95480
   D57        2.22809   0.00001   0.00073   0.00096   0.00169   2.22977
   D58        2.19864   0.00003   0.00084   0.00116   0.00200   2.20064
   D59        0.12911  -0.00001   0.00070   0.00089   0.00159   0.13070
   D60       -1.96944   0.00000   0.00065   0.00088   0.00154  -1.96791
   D61       -1.95912   0.00001   0.00081   0.00097   0.00178  -1.95733
   D62        2.25454  -0.00003   0.00067   0.00070   0.00137   2.25591
   D63        0.15599  -0.00001   0.00062   0.00070   0.00132   0.15731
   D64       -1.95139   0.00002  -0.00065  -0.00131  -0.00196  -1.95335
   D65        2.22564   0.00003  -0.00066  -0.00118  -0.00185   2.22379
   D66        0.05955   0.00000  -0.00080  -0.00140  -0.00219   0.05736
   D67        0.08197   0.00000  -0.00050  -0.00136  -0.00186   0.08011
   D68       -2.02418   0.00001  -0.00051  -0.00123  -0.00174  -2.02593
   D69        2.09292  -0.00002  -0.00064  -0.00145  -0.00209   2.09083
   D70        2.18465   0.00001  -0.00057  -0.00122  -0.00180   2.18286
   D71        0.07850   0.00002  -0.00059  -0.00110  -0.00168   0.07682
   D72       -2.08758  -0.00001  -0.00072  -0.00131  -0.00203  -2.08962
   D73        3.08893   0.00003  -0.00114  -0.00038  -0.00152   3.08741
   D74        0.99882  -0.00001  -0.00117  -0.00063  -0.00180   0.99702
   D75       -1.10487   0.00003  -0.00109  -0.00036  -0.00145  -1.10632
   D76       -1.09934   0.00000  -0.00114  -0.00038  -0.00153  -1.10086
   D77        3.09374  -0.00003  -0.00118  -0.00062  -0.00180   3.09193
   D78        0.99004   0.00001  -0.00109  -0.00036  -0.00146   0.98859
   D79        1.07699   0.00001  -0.00108  -0.00039  -0.00147   1.07552
   D80       -1.01312  -0.00003  -0.00111  -0.00063  -0.00175  -1.01487
   D81       -3.11681   0.00001  -0.00103  -0.00037  -0.00140  -3.11822
   D82       -0.00867   0.00001   0.00010   0.00017   0.00028  -0.00839
   D83        3.14116   0.00000   0.00010   0.00008   0.00017   3.14134
   D84        3.12878   0.00001  -0.00001   0.00024   0.00023   3.12901
   D85       -0.00457   0.00000  -0.00002   0.00014   0.00013  -0.00444
   D86        0.01790   0.00000   0.00010   0.00001   0.00011   0.01801
   D87       -3.12493  -0.00001   0.00008  -0.00022  -0.00014  -3.12507
   D88       -3.13383   0.00001   0.00012   0.00013   0.00024  -3.13358
   D89        0.00653   0.00000   0.00009  -0.00010  -0.00001   0.00652
         Item               Value     Threshold  Converged?
 Maximum Force            0.000121     0.000450     YES
 RMS     Force            0.000028     0.000300     YES
 Maximum Displacement     0.007019     0.001800     NO 
 RMS     Displacement     0.001350     0.001200     NO 
 Predicted change in Energy=-5.351435D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.161437    0.222766    1.365049
      2          8           0        1.815977   -2.847467    0.326737
      3          8           0        3.945918   -1.794863   -0.608886
      4          8           0        4.087433    1.720761   -1.313119
      5          8           0       -4.334744    1.669565   -0.648681
      6          7           0       -0.066257    0.185742    0.602520
      7          7           0       -1.406574    2.047456    0.360170
      8          7           0       -1.747905   -1.565259   -0.109850
      9          7           0       -3.882028   -0.575836   -0.703692
     10          6           0        1.607339   -1.553664   -0.173913
     11          6           0        1.076077   -0.625048    0.972375
     12          6           0        2.893867   -0.852022   -0.664064
     13          6           0        3.143086    0.306257    0.322777
     14          6           0        3.049066    1.676786   -0.348184
     15          6           0       -1.308405   -0.270000    0.154309
     16          6           0       -0.190467    1.591083    0.717413
     17          6           0       -2.127804    0.909321    0.003083
     18          6           0       -3.502345    0.772343   -0.457387
     19          6           0       -3.004618   -1.631587   -0.517793
     20          1           0        0.862998   -1.681694   -1.005176
     21          1           0        0.811679   -1.230973    1.890964
     22          1           0        2.768697   -0.463226   -1.709624
     23          1           0        4.136011    0.194428    0.838952
     24          1           0        3.186033    2.483799    0.419619
     25          1           0        2.051144    1.808185   -0.846308
     26          1           0        2.649382   -2.854698    0.818570
     27          1           0        4.707165   -1.385469   -1.040298
     28          1           0        0.646071    2.201126    1.080224
     29          1           0        4.088637    2.614726   -1.675516
     30          1           0       -3.402457   -2.647103   -0.737236
     31          1           0       -4.811814   -0.751635   -1.012734
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.259411   0.000000
     3  O    3.339404   2.553432   0.000000
     4  O    3.622987   5.358857   3.588256   0.000000
     5  O    6.953324   7.693270   8.976258   8.448501   0.000000
     6  N    2.354877   3.580394   4.635499   4.824842   4.689053
     7  N    4.131584   5.860565   6.659704   5.752456   3.120058
     8  N    4.544812   3.812601   5.720260   6.804187   4.176861
     9  N    6.437462   6.220076   7.922862   8.316133   2.291246
    10  C    2.414774   1.402892   2.390884   4.262689   6.776649
    11  C    1.432127   2.429700   3.479201   4.449109   6.096725
    12  C    2.410171   2.474941   1.413791   2.909482   7.655813
    13  C    1.434203   3.421580   2.434593   2.359824   7.662916
    14  C    2.416036   4.737604   3.595088   1.418182   7.389926
    15  C    3.707898   4.053989   5.524091   5.935616   3.683129
    16  C    2.796994   4.886632   5.507575   4.737120   4.364334
    17  C    4.552351   5.456337   6.676617   6.404685   2.423500
    18  C    5.975093   6.480928   7.879728   7.696525   1.238745
    19  C    5.802745   5.042791   6.953050   7.884667   3.561457
    20  H    3.306188   2.010271   3.110345   4.697713   6.194720
    21  H    2.052265   2.463427   4.048540   5.450637   6.430287
    22  H    3.208265   3.277048   2.090630   2.581876   7.492214
    23  H    2.043654   3.859798   2.467721   2.638837   8.725983
    24  H    2.656296   5.505277   4.465668   2.096933   7.639786
    25  H    2.723200   4.806915   4.077804   2.090940   6.390449
    26  H    3.163465   0.967737   2.200429   5.248515   8.449840
    27  H    3.853939   3.516417   0.966032   3.179177   9.552106
    28  H    2.508260   5.236861   5.450689   4.219219   5.299075
    29  H    4.322107   6.245762   4.539002   0.964627   8.538213
    30  H    6.603989   5.329563   7.398744   8.689553   4.417083
    31  H    7.431658   7.079146   8.828889   9.241189   2.494462
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.306764   0.000000
     8  N    2.530102   3.659117   0.000000
     9  N    4.104424   3.760496   2.426126   0.000000
    10  C    2.535608   4.726202   3.355876   5.600890   0.000000
    11  C    1.448828   3.698734   3.167030   5.233968   1.567974
    12  C    3.382828   5.286759   4.728839   6.781637   1.545220
    13  C    3.223765   4.871610   5.254668   7.154296   2.462626
    14  C    3.582218   4.526797   5.794704   7.296626   3.541858
    15  C    1.396970   2.328651   1.393068   2.730062   3.202669
    16  C    1.415490   1.347152   3.615588   4.510289   3.730416
    17  C    2.265583   1.393928   2.506117   2.404687   4.477602
    18  C    3.643378   2.585839   2.943336   1.422116   5.621347
    19  C    3.632045   4.106083   1.322930   1.385285   4.625417
    20  H    2.633537   4.574023   2.762604   4.881504   1.123136
    21  H    2.106643   4.244063   3.265957   5.402992   2.236274
    22  H    3.715391   5.293435   4.916650   6.727311   2.212739
    23  H    4.208923   5.863719   6.214273   8.201341   3.236649
    24  H    3.986465   4.613672   6.404604   7.783358   4.375575
    25  H    3.035590   3.669967   5.133738   6.395813   3.457037
    26  H    4.082358   6.379030   4.675548   7.083064   1.939991
    27  H    5.287070   7.150111   6.524262   8.633831   3.223016
    28  H    2.190293   2.180699   4.618772   5.603352   4.073738
    29  H    5.324711   5.887543   7.347708   8.640348   5.078102
    30  H    4.577138   5.217924   2.074016   2.126325   5.158586
    31  H    5.099807   4.616863   3.296168   0.995447   6.523220
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.456382   0.000000
    13  C    2.358354   1.541939   0.000000
    14  C    3.306812   2.553182   1.528849   0.000000
    15  C    2.545789   4.320599   4.491795   4.798961   0.000000
    16  C    2.565225   4.170175   3.594313   3.411365   2.242878
    17  C    3.682210   5.363264   5.314901   5.245224   1.443981
    18  C    4.995885   6.602485   6.707283   6.614448   2.504800
    19  C    4.459349   5.951576   6.500467   6.900811   2.276572
    20  H    2.252245   2.220167   3.303666   4.060778   2.837653
    21  H    1.131750   3.317722   3.202772   4.298226   2.904168
    22  H    3.175573   1.122509   2.205205   2.551819   4.487130
    23  H    3.170574   2.212924   1.124652   2.188179   5.506913
    24  H    3.797681   3.519578   2.180117   1.122297   5.277667
    25  H    3.190452   2.796443   2.194284   1.123050   4.075126
    26  H    2.733182   2.503735   3.237467   4.696319   4.773466
    27  H    4.220651   1.927217   2.676986   3.550454   6.233654
    28  H    2.860733   4.173349   3.224800   2.844234   3.283863
    29  H    5.155868   3.803794   3.196290   1.929313   6.387328
    30  H    5.202763   6.547624   7.258795   7.776216   3.290977
    31  H    6.214816   7.714219   8.135303   8.254228   3.723954
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.174476   0.000000
    18  C    3.608189   1.456076   0.000000
    19  C    4.453177   2.737942   2.455659   0.000000
    20  H    3.845539   4.083484   5.037717   3.898527   0.000000
    21  H    3.216445   4.097013   5.304604   4.530643   2.931452
    22  H    4.343656   5.365908   6.513116   6.009717   2.369092
    23  H    4.547947   6.359648   7.769103   7.494242   4.199197
    24  H    3.505192   5.557818   6.959354   7.492616   4.977736
    25  H    2.741747   4.358099   5.662637   6.123780   3.690011
    26  H    5.276357   6.136315   7.254463   5.937136   2.809476
    27  H    5.994682   7.285019   8.508348   7.733381   3.855723
    28  H    1.097078   3.243976   4.649196   5.529094   4.412736
    29  H    5.008461   6.661099   7.905771   8.347800   5.414178
    30  H    5.513176   3.849800   3.432332   1.112521   4.381543
    31  H    5.462471   3.315805   2.084617   2.070082   5.750527
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.169363   0.000000
    23  H    3.766919   2.966024   0.000000
    24  H    4.647789   3.659618   2.513865   0.000000
    25  H    4.273805   2.533674   3.129055   1.829480   0.000000
    26  H    2.676502   3.482117   3.392292   5.380214   4.987201
    27  H    4.877600   2.248597   2.520688   4.406408   4.158305
    28  H    3.530443   4.403131   4.032955   2.639642   2.416642
    29  H    6.184467   3.349208   3.490363   2.285044   2.342962
    30  H    5.164475   6.618006   8.208969   8.430461   7.042958
    31  H    6.347038   7.617938   9.186258   8.745582   7.326702
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.138231   0.000000
    28  H    5.444545   5.818312   0.000000
    29  H    6.181142   4.097272   4.429044   0.000000
    30  H    6.252070   8.212767   6.572600   9.202375   0.000000
    31  H    7.965299   9.540098   6.548876   9.538851   2.378021
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.878560   -0.380164    1.408342
      2          8           0       -1.737635    2.684868    0.308579
      3          8           0       -3.772348    1.462993   -0.633216
      4          8           0       -3.651427   -2.067499   -1.262965
      5          8           0        4.734415   -1.398115   -0.484023
      6          7           0        0.352173   -0.199053    0.675899
      7          7           0        1.825684   -1.964345    0.492413
      8          7           0        1.915036    1.653083   -0.051059
      9          7           0        4.123244    0.807378   -0.593909
     10          6           0       -1.429426    1.399328   -0.160995
     11          6           0       -0.850710    0.535097    1.012348
     12          6           0       -2.654873    0.597174   -0.653471
     13          6           0       -2.835699   -0.555399    0.354722
     14          6           0       -2.633716   -1.929194   -0.285021
     15          6           0        1.565265    0.335341    0.235042
     16          6           0        0.574752   -1.589180    0.822922
     17          6           0        2.469082   -0.784981    0.120695
     18          6           0        3.837186   -0.559210   -0.323687
     19          6           0        3.169876    1.801027   -0.443021
     20          1           0       -0.683534    1.563285   -0.984522
     21          1           0       -0.644360    1.177263    1.921138
     22          1           0       -2.486278    0.196877   -1.688539
     23          1           0       -3.841844   -0.504513    0.854647
     24          1           0       -2.724355   -2.727943    0.498137
     25          1           0       -1.621464   -1.998863   -0.766408
     26          1           0       -2.576837    2.642397    0.788631
     27          1           0       -4.495706    0.991192   -1.066082
     28          1           0       -0.221482   -2.250087    1.187331
     29          1           0       -3.583191   -2.966530   -1.605884
     30          1           0        3.497411    2.837739   -0.678930
     31          1           0        5.042696    1.043058   -0.893872
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7283069      0.2312167      0.1933130
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       866.6751071858 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.211411262189     A.U. after   10 cycles
             Convg  =    0.3861D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000053082    0.000016327   -0.000002816
      2        8          -0.000000747    0.000023808   -0.000005475
      3        8          -0.000028016   -0.000055061   -0.000064935
      4        8          -0.000025227   -0.000003676   -0.000017339
      5        8          -0.000002913    0.000015438    0.000008328
      6        7           0.000023765    0.000069773    0.000058575
      7        7          -0.000062532    0.000013714   -0.000006396
      8        7          -0.000012588    0.000008186   -0.000005215
      9        7          -0.000011902    0.000040467    0.000002800
     10        6          -0.000032820   -0.000060711    0.000002768
     11        6          -0.000008775   -0.000013972    0.000022283
     12        6           0.000022771    0.000047327    0.000034008
     13        6           0.000064608    0.000028986   -0.000005302
     14        6           0.000044621    0.000003005   -0.000010339
     15        6          -0.000024986   -0.000053321   -0.000017419
     16        6           0.000075410   -0.000105126   -0.000021007
     17        6           0.000019610    0.000064445    0.000010225
     18        6          -0.000008264   -0.000065459   -0.000019198
     19        6           0.000024472   -0.000003447    0.000001532
     20        1          -0.000002493    0.000009208    0.000002592
     21        1           0.000001920    0.000000611   -0.000015626
     22        1           0.000002047    0.000005972   -0.000002162
     23        1          -0.000022607   -0.000008861   -0.000006313
     24        1          -0.000007161   -0.000002755    0.000006307
     25        1          -0.000022648   -0.000023333    0.000002970
     26        1           0.000017529    0.000019928   -0.000012473
     27        1           0.000021341    0.000009709    0.000050729
     28        1          -0.000003798    0.000022166   -0.000003154
     29        1           0.000006257    0.000003588    0.000008333
     30        1          -0.000002403   -0.000001573    0.000004386
     31        1           0.000008613   -0.000005363   -0.000000666
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000105126 RMS     0.000029784

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000057100 RMS     0.000014846
 Search for a local minimum.
 Step number  36 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   28   29   30   31   32
                                                     33   34   35   36
 DE= -8.78D-07 DEPred=-5.35D-07 R= 1.64D+00
 Trust test= 1.64D+00 RLast= 1.49D-02 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00073   0.00129   0.00138   0.00246   0.00424
     Eigenvalues ---    0.00521   0.00929   0.01306   0.01646   0.01684
     Eigenvalues ---    0.01996   0.02041   0.02137   0.02374   0.02432
     Eigenvalues ---    0.02494   0.03301   0.03473   0.04110   0.04333
     Eigenvalues ---    0.04400   0.05168   0.05396   0.05671   0.06026
     Eigenvalues ---    0.06185   0.06286   0.06467   0.07098   0.07464
     Eigenvalues ---    0.07778   0.08689   0.10991   0.11530   0.13242
     Eigenvalues ---    0.14294   0.15093   0.15886   0.16028   0.16502
     Eigenvalues ---    0.16793   0.18003   0.18367   0.18896   0.21434
     Eigenvalues ---    0.22411   0.23769   0.23969   0.24430   0.24617
     Eigenvalues ---    0.24816   0.25501   0.26547   0.27851   0.28559
     Eigenvalues ---    0.32174   0.33558   0.33868   0.34192   0.34228
     Eigenvalues ---    0.34578   0.34782   0.34921   0.35819   0.36703
     Eigenvalues ---    0.37572   0.38828   0.39382   0.41461   0.42435
     Eigenvalues ---    0.43246   0.44109   0.45277   0.47091   0.47596
     Eigenvalues ---    0.50037   0.52385   0.52788   0.52930   0.53615
     Eigenvalues ---    0.55219   0.58530   0.60482   0.61668   0.65064
     Eigenvalues ---    0.85394   0.985671000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    36   35   34   33   32
 RFO step:  Lambda=-1.38352058D-07.
 DIIS coeffs:      1.84684     -0.60558     -0.24898     -0.09276      0.10049
 Iteration  1 RMS(Cart)=  0.00138941 RMS(Int)=  0.00000546
 Iteration  2 RMS(Cart)=  0.00000604 RMS(Int)=  0.00000026
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000026
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70633  -0.00001   0.00008  -0.00005   0.00003   2.70636
    R2        2.71025   0.00003   0.00030  -0.00008   0.00021   2.71046
    R3        2.65108  -0.00004  -0.00011   0.00001  -0.00010   2.65098
    R4        1.82876   0.00001   0.00000  -0.00001  -0.00001   1.82875
    R5        2.67168   0.00002   0.00005   0.00006   0.00011   2.67179
    R6        1.82553   0.00000  -0.00007   0.00006  -0.00001   1.82553
    R7        2.67998  -0.00001  -0.00001  -0.00003  -0.00004   2.67994
    R8        1.82288   0.00000  -0.00002   0.00000  -0.00003   1.82286
    R9        2.34089   0.00001   0.00004   0.00000   0.00003   2.34092
   R10        2.73789  -0.00002  -0.00010   0.00002  -0.00008   2.73781
   R11        2.63989   0.00003   0.00002   0.00001   0.00004   2.63993
   R12        2.67489  -0.00005  -0.00010  -0.00006  -0.00015   2.67473
   R13        2.54575   0.00006   0.00010   0.00002   0.00012   2.54587
   R14        2.63414  -0.00002  -0.00003  -0.00002  -0.00005   2.63409
   R15        2.63252  -0.00001   0.00003  -0.00001   0.00002   2.63254
   R16        2.49998  -0.00002  -0.00006   0.00000  -0.00006   2.49992
   R17        2.68741  -0.00003  -0.00006  -0.00003  -0.00009   2.68732
   R18        2.61781   0.00001   0.00007  -0.00002   0.00005   2.61786
   R19        1.88112  -0.00001  -0.00006   0.00000  -0.00006   1.88107
   R20        2.96304   0.00001   0.00008   0.00003   0.00011   2.96315
   R21        2.92004   0.00002   0.00009  -0.00008   0.00001   2.92005
   R22        2.12242   0.00000   0.00014  -0.00004   0.00010   2.12252
   R23        2.13870  -0.00001  -0.00007  -0.00002  -0.00009   2.13861
   R24        2.91384  -0.00001   0.00004  -0.00001   0.00003   2.91387
   R25        2.12123   0.00000   0.00011   0.00001   0.00013   2.12136
   R26        2.88911  -0.00002   0.00005  -0.00012  -0.00007   2.88904
   R27        2.12528  -0.00002   0.00002  -0.00001   0.00001   2.12530
   R28        2.12083   0.00000  -0.00003  -0.00003  -0.00006   2.12077
   R29        2.12226   0.00002   0.00031  -0.00006   0.00025   2.12251
   R30        2.72873   0.00002   0.00003   0.00002   0.00005   2.72877
   R31        2.07318   0.00001   0.00002   0.00002   0.00004   2.07321
   R32        2.75158   0.00001   0.00002   0.00002   0.00004   2.75162
   R33        2.10236   0.00000   0.00003  -0.00001   0.00003   2.10239
    A1        1.93256   0.00000   0.00004   0.00004   0.00007   1.93264
    A2        1.89266  -0.00004  -0.00003   0.00006   0.00003   1.89269
    A3        1.86120   0.00002  -0.00001   0.00005   0.00004   1.86124
    A4        1.86008   0.00000   0.00011   0.00003   0.00014   1.86022
    A5        2.21481   0.00000   0.00004   0.00001   0.00005   2.21486
    A6        2.21940   0.00000   0.00000   0.00004   0.00005   2.21944
    A7        1.84618   0.00001   0.00005  -0.00002   0.00004   1.84622
    A8        1.83217  -0.00001   0.00001  -0.00004  -0.00003   1.83214
    A9        1.98755   0.00000   0.00002  -0.00001   0.00001   1.98756
   A10        2.12957   0.00000  -0.00008   0.00001  -0.00006   2.12951
   A11        2.06073   0.00001   0.00014   0.00000   0.00014   2.06087
   A12        2.09286  -0.00001  -0.00006  -0.00001  -0.00008   2.09278
   A13        1.91312   0.00002  -0.00017  -0.00007  -0.00024   1.91289
   A14        1.99121  -0.00003   0.00009   0.00007   0.00016   1.99138
   A15        1.83129   0.00001   0.00026   0.00004   0.00030   1.83159
   A16        1.81839   0.00000  -0.00015   0.00004  -0.00011   1.81829
   A17        1.96497  -0.00001  -0.00004  -0.00009  -0.00013   1.96483
   A18        1.94849   0.00001   0.00000   0.00000   0.00000   1.94849
   A19        1.91372  -0.00001  -0.00017   0.00002  -0.00015   1.91357
   A20        1.86949   0.00001   0.00000   0.00001   0.00000   1.86949
   A21        1.84570   0.00000   0.00009   0.00003   0.00011   1.84581
   A22        1.99539  -0.00001  -0.00006   0.00012   0.00006   1.99544
   A23        1.89929   0.00001   0.00021  -0.00009   0.00012   1.89940
   A24        1.93419   0.00001  -0.00005  -0.00009  -0.00014   1.93405
   A25        1.88006  -0.00003  -0.00012  -0.00001  -0.00013   1.87994
   A26        1.93447   0.00003   0.00034   0.00028   0.00062   1.93509
   A27        1.92871   0.00000  -0.00035  -0.00018  -0.00053   1.92818
   A28        1.84694   0.00000   0.00012  -0.00003   0.00009   1.84703
   A29        1.93895   0.00001   0.00004   0.00005   0.00009   1.93904
   A30        1.93261  -0.00002  -0.00002  -0.00010  -0.00011   1.93249
   A31        1.88678   0.00000  -0.00007   0.00006  -0.00001   1.88676
   A32        1.90607   0.00000  -0.00029   0.00009  -0.00020   1.90587
   A33        1.83896   0.00000  -0.00011   0.00008  -0.00003   1.83893
   A34        1.96338  -0.00003   0.00017  -0.00028  -0.00011   1.96327
   A35        1.94093   0.00001  -0.00023   0.00018  -0.00005   1.94088
   A36        1.92288   0.00002   0.00050  -0.00010   0.00040   1.92328
   A37        1.85602   0.00003   0.00029  -0.00003   0.00026   1.85628
   A38        1.93246   0.00000   0.00003   0.00010   0.00014   1.93260
   A39        1.92323   0.00000   0.00009  -0.00008   0.00002   1.92325
   A40        1.91438  -0.00001   0.00053  -0.00031   0.00022   1.91459
   A41        1.93284  -0.00004  -0.00068   0.00017  -0.00050   1.93234
   A42        1.90472   0.00001  -0.00027   0.00014  -0.00013   1.90460
   A43        2.27142   0.00001   0.00005  -0.00001   0.00004   2.27147
   A44        1.84598  -0.00001  -0.00003  -0.00001  -0.00004   1.84595
   A45        2.16577   0.00000  -0.00002   0.00001  -0.00001   2.16576
   A46        1.97581   0.00001  -0.00003   0.00005   0.00002   1.97583
   A47        2.10832   0.00002   0.00025  -0.00002   0.00023   2.10854
   A48        2.19896  -0.00002  -0.00022  -0.00003  -0.00025   2.19871
   A49        1.92453   0.00000   0.00000   0.00002   0.00002   1.92456
   A50        2.27347   0.00001   0.00004   0.00001   0.00005   2.27351
   A51        2.08515  -0.00002  -0.00004  -0.00003  -0.00007   2.08508
   A52        2.07201   0.00001   0.00002   0.00001   0.00003   2.07204
   A53        2.23323  -0.00002  -0.00010  -0.00002  -0.00012   2.23311
   A54        1.97794   0.00001   0.00008   0.00001   0.00009   1.97803
   A55        2.22037   0.00000   0.00003   0.00000   0.00003   2.22040
   A56        2.03341   0.00000  -0.00004   0.00002  -0.00002   2.03339
   A57        2.02940   0.00000   0.00000  -0.00002  -0.00001   2.02939
    D1       -1.80284  -0.00001   0.00023  -0.00046  -0.00023  -1.80307
    D2        0.37156  -0.00002   0.00004  -0.00030  -0.00025   0.37131
    D3        2.43535  -0.00001   0.00003  -0.00038  -0.00036   2.43500
    D4       -0.28682   0.00002   0.00087   0.00025   0.00113  -0.28569
    D5        1.85460  -0.00001   0.00086   0.00001   0.00086   1.85546
    D6       -2.36343   0.00001   0.00124  -0.00003   0.00121  -2.36222
    D7       -1.36624   0.00000  -0.00082  -0.00116  -0.00198  -1.36821
    D8        0.66496  -0.00001  -0.00106  -0.00111  -0.00217   0.66279
    D9        2.80290  -0.00001  -0.00083  -0.00104  -0.00187   2.80103
   D10        2.99610   0.00003   0.00551   0.00395   0.00946   3.00556
   D11       -1.27416   0.00003   0.00577   0.00406   0.00983  -1.26433
   D12        0.87507   0.00003   0.00574   0.00401   0.00975   0.88482
   D13       -3.04357  -0.00001  -0.00061   0.00198   0.00138  -3.04219
   D14       -0.96498   0.00000   0.00023   0.00165   0.00187  -0.96311
   D15        1.14393   0.00002  -0.00003   0.00184   0.00182   1.14575
   D16        3.13149   0.00000  -0.00044  -0.00018  -0.00062   3.13087
   D17        1.03209   0.00001  -0.00027  -0.00028  -0.00055   1.03154
   D18       -1.14060   0.00000  -0.00032  -0.00018  -0.00050  -1.14110
   D19       -0.10208   0.00001   0.00115   0.00039   0.00154  -0.10054
   D20       -2.20148   0.00002   0.00132   0.00029   0.00161  -2.19987
   D21        1.90901   0.00001   0.00127   0.00039   0.00166   1.91067
   D22       -0.05901   0.00000   0.00097   0.00054   0.00151  -0.05749
   D23        3.07805   0.00000   0.00088   0.00043   0.00131   3.07936
   D24       -3.12447   0.00000  -0.00034   0.00007  -0.00027  -3.12474
   D25        0.01259  -0.00001  -0.00044  -0.00004  -0.00048   0.01211
   D26       -3.07880   0.00000  -0.00091  -0.00033  -0.00124  -3.08004
   D27        0.04866   0.00000  -0.00108  -0.00052  -0.00159   0.04707
   D28       -0.01360   0.00001   0.00041   0.00014   0.00055  -0.01305
   D29        3.11386   0.00001   0.00024  -0.00004   0.00020   3.11406
   D30        0.00822  -0.00001  -0.00019  -0.00018  -0.00037   0.00785
   D31       -3.11837   0.00000  -0.00002   0.00002   0.00000  -3.11837
   D32        0.00027   0.00000  -0.00010   0.00015   0.00005   0.00032
   D33        3.13258   0.00000   0.00001   0.00001   0.00002   3.13259
   D34        3.13473   0.00000  -0.00029   0.00001  -0.00028   3.13444
   D35       -0.00159   0.00000  -0.00018   0.00013  -0.00005  -0.00164
   D36        0.00545   0.00000   0.00007  -0.00017  -0.00010   0.00535
   D37       -3.13713   0.00000   0.00003   0.00011   0.00014  -3.13699
   D38        3.13693   0.00000  -0.00025   0.00015  -0.00010   3.13683
   D39       -0.00332   0.00000  -0.00008  -0.00001  -0.00009  -0.00341
   D40       -0.01212   0.00000  -0.00012   0.00014   0.00002  -0.01210
   D41        3.13082   0.00000   0.00005  -0.00003   0.00002   3.13084
   D42       -0.00303   0.00000   0.00007   0.00012   0.00018  -0.00284
   D43        3.13955   0.00000   0.00010  -0.00016  -0.00006   3.13949
   D44       -3.13703   0.00000  -0.00007   0.00013   0.00007  -3.13696
   D45        0.00555   0.00000  -0.00003  -0.00014  -0.00018   0.00537
   D46        1.83675  -0.00001  -0.00097   0.00027  -0.00069   1.83606
   D47       -2.32256  -0.00003  -0.00123   0.00038  -0.00085  -2.32341
   D48       -0.16855  -0.00002  -0.00104   0.00029  -0.00076  -0.16931
   D49       -0.30091   0.00002  -0.00090   0.00020  -0.00070  -0.30161
   D50        1.82296   0.00000  -0.00116   0.00031  -0.00085   1.82211
   D51       -2.30621   0.00001  -0.00097   0.00021  -0.00076  -2.30698
   D52       -2.41517   0.00001  -0.00078   0.00022  -0.00056  -2.41573
   D53       -0.29130   0.00000  -0.00105   0.00033  -0.00071  -0.29202
   D54        1.86271   0.00000  -0.00086   0.00024  -0.00062   1.86208
   D55        0.11514   0.00001   0.00201   0.00028   0.00229   0.11743
   D56       -1.95480  -0.00001   0.00161  -0.00003   0.00158  -1.95322
   D57        2.22977   0.00000   0.00153   0.00008   0.00161   2.23139
   D58        2.20064   0.00002   0.00176   0.00026   0.00202   2.20266
   D59        0.13070  -0.00001   0.00136  -0.00005   0.00131   0.13201
   D60       -1.96791   0.00001   0.00128   0.00006   0.00134  -1.96656
   D61       -1.95733   0.00001   0.00161   0.00018   0.00179  -1.95554
   D62        2.25591  -0.00001   0.00121  -0.00013   0.00108   2.25699
   D63        0.15731   0.00000   0.00114  -0.00002   0.00112   0.15842
   D64       -1.95335   0.00001  -0.00151  -0.00024  -0.00175  -1.95510
   D65        2.22379   0.00003  -0.00120  -0.00021  -0.00142   2.22238
   D66        0.05736   0.00001  -0.00181  -0.00001  -0.00182   0.05554
   D67        0.08011  -0.00001  -0.00141  -0.00012  -0.00153   0.07858
   D68       -2.02593   0.00000  -0.00110  -0.00010  -0.00120  -2.02712
   D69        2.09083  -0.00001  -0.00171   0.00011  -0.00160   2.08923
   D70        2.18286   0.00000  -0.00129  -0.00014  -0.00143   2.18143
   D71        0.07682   0.00001  -0.00099  -0.00011  -0.00110   0.07572
   D72       -2.08962   0.00000  -0.00159   0.00009  -0.00150  -2.09112
   D73        3.08741   0.00002  -0.00099   0.00047  -0.00052   3.08689
   D74        0.99702   0.00000  -0.00149   0.00054  -0.00096   0.99607
   D75       -1.10632   0.00002  -0.00108   0.00046  -0.00062  -1.10694
   D76       -1.10086   0.00000  -0.00117   0.00043  -0.00074  -1.10161
   D77        3.09193  -0.00001  -0.00168   0.00049  -0.00118   3.09075
   D78        0.98859   0.00000  -0.00126   0.00041  -0.00084   0.98774
   D79        1.07552   0.00001  -0.00098   0.00039  -0.00059   1.07493
   D80       -1.01487  -0.00001  -0.00148   0.00045  -0.00103  -1.01589
   D81       -3.11822   0.00000  -0.00106   0.00037  -0.00069  -3.11890
   D82       -0.00839   0.00000   0.00035  -0.00007   0.00028  -0.00811
   D83        3.14134   0.00000   0.00025   0.00005   0.00031  -3.14154
   D84        3.12901   0.00000   0.00026  -0.00017   0.00010   3.12911
   D85       -0.00444   0.00000   0.00017  -0.00005   0.00012  -0.00432
   D86        0.01801   0.00000   0.00005  -0.00005  -0.00001   0.01801
   D87       -3.12507   0.00000  -0.00014   0.00013  -0.00001  -3.12508
   D88       -3.13358   0.00000   0.00016  -0.00020  -0.00004  -3.13362
   D89        0.00652   0.00000  -0.00003  -0.00002  -0.00004   0.00647
         Item               Value     Threshold  Converged?
 Maximum Force            0.000057     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.007256     0.001800     NO 
 RMS     Displacement     0.001388     0.001200     NO 
 Predicted change in Energy=-6.122435D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.161383    0.222498    1.364945
      2          8           0        1.816603   -2.847538    0.327495
      3          8           0        3.944749   -1.794862   -0.612726
      4          8           0        4.087871    1.721209   -1.312598
      5          8           0       -4.333888    1.669877   -0.650529
      6          7           0       -0.066416    0.185354    0.603181
      7          7           0       -1.405808    2.047431    0.358530
      8          7           0       -1.748533   -1.565559   -0.108486
      9          7           0       -3.882159   -0.575765   -0.703555
     10          6           0        1.606934   -1.554177   -0.173710
     11          6           0        1.075954   -0.625460    0.972708
     12          6           0        2.892656   -0.851811   -0.664950
     13          6           0        3.142976    0.305779    0.322446
     14          6           0        3.049402    1.676633   -0.347829
     15          6           0       -1.308548   -0.270262    0.154740
     16          6           0       -0.189903    1.590812    0.716390
     17          6           0       -2.127418    0.909300    0.002300
     18          6           0       -3.501937    0.772410   -0.458325
     19          6           0       -3.005142   -1.631703   -0.516675
     20          1           0        0.861971   -1.682731   -1.004409
     21          1           0        0.811907   -1.231434    1.891309
     22          1           0        2.766112   -0.462110   -1.710081
     23          1           0        4.135897    0.192822    0.838397
     24          1           0        3.185892    2.483383    0.420288
     25          1           0        2.051385    1.807958   -0.846081
     26          1           0        2.651232   -2.854520    0.817244
     27          1           0        4.707929   -1.381695   -1.037061
     28          1           0        0.646697    2.201039    1.078809
     29          1           0        4.090079    2.615731   -1.673574
     30          1           0       -3.403370   -2.647267   -0.735259
     31          1           0       -4.811905   -0.751543   -1.012635
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.258880   0.000000
     3  O    3.340855   2.553653   0.000000
     4  O    3.623082   5.359292   3.587904   0.000000
     5  O    6.953100   7.693642   8.974502   8.447899   0.000000
     6  N    2.354730   3.580530   4.635636   4.825677   4.689021
     7  N    4.131357   5.860514   6.658454   5.751487   3.120000
     8  N    4.544842   3.813627   5.720166   6.805611   4.176832
     9  N    6.437416   6.220926   7.921802   8.316755   2.291239
    10  C    2.414839   1.402837   2.390824   4.263832   6.776079
    11  C    1.432145   2.429504   3.480098   4.449845   6.096710
    12  C    2.410264   2.475028   1.413850   2.910054   7.653892
    13  C    1.434316   3.420921   2.435175   2.360008   7.662306
    14  C    2.415922   4.737508   3.594871   1.418163   7.389496
    15  C    3.707807   4.054475   5.523634   5.936361   3.683108
    16  C    2.796686   4.886334   5.506785   4.736364   4.364325
    17  C    4.552177   5.456637   6.675474   6.404528   2.423464
    18  C    5.974940   6.481390   7.878315   7.696440   1.238763
    19  C    5.802718   5.043819   6.952469   7.885832   3.561448
    20  H    3.306389   2.010490   3.109584   4.699811   6.193720
    21  H    2.052331   2.463072   4.049980   5.451152   6.430999
    22  H    3.207829   3.277736   2.090359   2.583006   7.488526
    23  H    2.043731   3.857970   2.468437   2.639138   8.725586
    24  H    2.655860   5.504751   4.466135   2.096991   7.639079
    25  H    2.722943   4.806876   4.076714   2.091038   6.389759
    26  H    3.163537   0.967733   2.200198   5.247614   8.450825
    27  H    3.850709   3.517168   0.966028   3.176225   9.550705
    28  H    2.508142   5.236534   5.450290   4.217908   5.298960
    29  H    4.322040   6.246622   4.538706   0.964614   8.538412
    30  H    6.604005   5.330824   7.398409   8.691122   4.417100
    31  H    7.431581   7.079991   8.827651   9.241780   2.494573
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.306763   0.000000
     8  N    2.530155   3.659134   0.000000
     9  N    4.104480   3.760517   2.426142   0.000000
    10  C    2.535671   4.725619   3.356120   5.600730   0.000000
    11  C    1.448785   3.698744   3.167095   5.234044   1.568034
    12  C    3.382303   5.284876   4.728607   6.780547   1.545224
    13  C    3.223896   4.870943   5.254947   7.154182   2.462729
    14  C    3.582827   4.526072   5.795625   7.297011   3.542480
    15  C    1.396989   2.328667   1.393079   2.730106   3.202554
    16  C    1.415408   1.347216   3.615582   4.510328   3.729861
    17  C    2.265587   1.393902   2.506143   2.404738   4.477173
    18  C    3.643382   2.585862   2.943283   1.422070   5.620905
    19  C    3.632063   4.106078   1.322898   1.385312   4.625460
    20  H    2.633626   4.573240   2.762451   4.880846   1.123190
    21  H    2.106659   4.244835   3.265987   5.403469   2.236188
    22  H    3.713974   5.289789   4.915763   6.724993   2.212858
    23  H    4.208897   5.863475   6.214097   8.201071   3.236050
    24  H    3.986463   4.612762   6.404848   7.783235   4.375824
    25  H    3.036163   3.668872   5.134593   6.396045   3.457394
    26  H    4.083169   6.379586   4.677214   7.084544   1.939959
    27  H    5.285868   7.147332   6.525485   8.634255   3.223553
    28  H    2.190374   2.180637   4.618881   5.603392   4.073390
    29  H    5.326048   5.887035   7.349971   8.641942   5.079738
    30  H    4.577163   5.217932   2.073987   2.126350   5.158811
    31  H    5.099834   4.616908   3.296113   0.995417   6.522999
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.456332   0.000000
    13  C    2.358522   1.541955   0.000000
    14  C    3.307257   2.553070   1.528812   0.000000
    15  C    2.545798   4.319747   4.491772   4.799448   0.000000
    16  C    2.565143   4.168535   3.593686   3.410722   2.242859
    17  C    3.682224   5.361705   5.314488   5.245079   1.444005
    18  C    4.995897   6.600880   6.706878   6.614368   2.504789
    19  C    4.459387   5.950987   6.500562   6.901528   2.276565
    20  H    2.252243   2.220213   3.304194   4.062177   2.837225
    21  H    1.131703   3.317845   3.202848   4.298485   2.904454
    22  H    3.175008   1.122577   2.205187   2.551511   4.485222
    23  H    3.170311   2.212907   1.124658   2.188446   5.506706
    24  H    3.797619   3.519552   2.180223   1.122265   5.277600
    25  H    3.190766   2.795518   2.193985   1.123183   4.075511
    26  H    2.733931   2.503203   3.236375   4.695453   4.774637
    27  H    4.219277   1.927293   2.672996   3.546706   6.233271
    28  H    2.860877   4.171921   3.224206   2.843112   3.283933
    29  H    5.156848   3.804602   3.196401   1.929382   6.388808
    30  H    5.202807   6.547408   7.259054   7.777177   3.290977
    31  H    6.214851   7.713054   8.135140   8.254584   3.723964
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.174477   0.000000
    18  C    3.608228   1.456096   0.000000
    19  C    4.453159   2.737960   2.455599   0.000000
    20  H    3.844954   4.082711   5.036826   3.898083   0.000000
    21  H    3.217006   4.097648   5.305225   4.530834   2.931102
    22  H    4.340539   5.362803   6.509944   6.008289   2.369313
    23  H    4.547725   6.359364   7.768778   7.493967   4.199074
    24  H    3.504333   5.557312   6.958911   7.492711   4.978642
    25  H    2.740773   4.357721   5.662340   6.124397   3.691163
    26  H    5.276665   6.137261   7.255563   5.938787   2.809442
    27  H    5.991590   7.283605   8.507467   7.734647   3.857860
    28  H    1.097098   3.243945   4.649185   5.529142   4.412461
    29  H    5.008057   6.661661   7.906539   8.349926   5.417125
    30  H    5.513163   3.849833   3.432288   1.112536   4.381313
    31  H    5.462514   3.315865   2.084636   2.070037   5.749786
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.169027   0.000000
    23  H    3.766436   2.966477   0.000000
    24  H    4.647534   3.659319   2.514755   0.000000
    25  H    4.274051   2.531905   3.129108   1.829479   0.000000
    26  H    2.677899   3.481981   3.389833   5.379279   4.986499
    27  H    4.876158   2.251499   2.514690   4.402192   4.155429
    28  H    3.531193   4.400249   4.033020   2.638347   2.415132
    29  H    6.185102   3.350720   3.490356   2.284585   2.343825
    30  H    5.164494   6.617228   8.208717   8.430731   7.043839
    31  H    6.347475   7.615546   9.185930   8.745443   7.326905
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.136504   0.000000
    28  H    5.444746   5.814335   0.000000
    29  H    6.180461   4.094668   4.427693   0.000000
    30  H    6.253913   8.214982   6.572667   9.204964   0.000000
    31  H    7.966768   9.540698   6.548910   9.540476   2.377957
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.878560   -0.379348    1.408610
      2          8           0       -1.738050    2.685087    0.308704
      3          8           0       -3.770997    1.463036   -0.637267
      4          8           0       -3.652010   -2.068141   -1.261518
      5          8           0        4.733496   -1.399153   -0.485146
      6          7           0        0.352275   -0.198520    0.676878
      7          7           0        1.824777   -1.964473    0.491668
      8          7           0        1.915760    1.653207   -0.049968
      9          7           0        4.123449    0.806708   -0.593761
     10          6           0       -1.428943    1.399870   -0.161000
     11          6           0       -0.850580    0.535855    1.012756
     12          6           0       -2.653584    0.596972   -0.654279
     13          6           0       -2.835665   -0.554637    0.354814
     14          6           0       -2.634229   -1.928999   -0.283793
     15          6           0        1.565411    0.335496    0.235623
     16          6           0        0.574050   -1.588822    0.822665
     17          6           0        2.468641   -0.785243    0.120430
     18          6           0        3.836753   -0.559825   -0.324175
     19          6           0        3.170526    1.800721   -0.442218
     20          1           0       -0.682459    1.564074   -0.984017
     21          1           0       -0.644531    1.178324    1.921343
     22          1           0       -2.483592    0.195528   -1.688748
     23          1           0       -3.841881   -0.502384    0.854470
     24          1           0       -2.724485   -2.727182    0.499940
     25          1           0       -1.621890   -1.998834   -0.765282
     26          1           0       -2.578429    2.642463    0.786673
     27          1           0       -4.496161    0.987403   -1.062851
     28          1           0       -0.222283   -2.249740    1.186898
     29          1           0       -3.584832   -2.967888   -1.602724
     30          1           0        3.498521    2.837422   -0.677601
     31          1           0        5.042883    1.042188   -0.893836
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7281758      0.2312399      0.1933265
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       866.6799961050 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.211411980812     A.U. after   10 cycles
             Convg  =    0.4140D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000015212   -0.000006027   -0.000034031
      2        8          -0.000000237   -0.000027304   -0.000021222
      3        8          -0.000075446   -0.000009760    0.000004006
      4        8          -0.000015293   -0.000053802    0.000011352
      5        8           0.000007421   -0.000004208    0.000011608
      6        7           0.000001705    0.000023913    0.000000490
      7        7          -0.000016808   -0.000010999   -0.000008791
      8        7           0.000026489    0.000023318    0.000007493
      9        7           0.000032552    0.000002597    0.000006495
     10        6          -0.000047674    0.000039022   -0.000024822
     11        6           0.000047466    0.000008433   -0.000011587
     12        6           0.000060307    0.000010093   -0.000011292
     13        6           0.000008328   -0.000048553    0.000039796
     14        6          -0.000046105    0.000028381   -0.000052873
     15        6          -0.000029856   -0.000032375   -0.000000709
     16        6           0.000009533   -0.000017647    0.000004156
     17        6           0.000017447    0.000028059    0.000010205
     18        6          -0.000025161   -0.000001250   -0.000022781
     19        6          -0.000020807   -0.000015600    0.000010924
     20        1           0.000031193   -0.000011207    0.000033165
     21        1          -0.000008747    0.000001180    0.000010039
     22        1          -0.000002073   -0.000005833    0.000019655
     23        1          -0.000032451    0.000025967   -0.000014302
     24        1           0.000009747   -0.000005882    0.000022570
     25        1           0.000046049   -0.000006167    0.000009396
     26        1           0.000019793    0.000020027   -0.000004609
     27        1           0.000016810    0.000019714    0.000009289
     28        1          -0.000005773    0.000000875   -0.000003822
     29        1          -0.000010982    0.000014675    0.000011446
     30        1           0.000001192    0.000006718   -0.000003189
     31        1          -0.000013832    0.000003643   -0.000008056
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000075446 RMS     0.000023502

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000049781 RMS     0.000013992
 Search for a local minimum.
 Step number  37 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   28   29   30   31   32
                                                     33   34   35   36   37
 DE= -7.19D-07 DEPred=-6.12D-07 R= 1.17D+00
 Trust test= 1.17D+00 RLast= 1.95D-02 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00075   0.00118   0.00140   0.00255   0.00332
     Eigenvalues ---    0.00522   0.00898   0.01316   0.01639   0.01684
     Eigenvalues ---    0.01996   0.02042   0.02146   0.02374   0.02433
     Eigenvalues ---    0.02497   0.03302   0.03438   0.04091   0.04348
     Eigenvalues ---    0.04490   0.05178   0.05410   0.05684   0.06043
     Eigenvalues ---    0.06153   0.06306   0.06476   0.07113   0.07461
     Eigenvalues ---    0.07815   0.08818   0.10997   0.11409   0.13592
     Eigenvalues ---    0.14256   0.15089   0.15885   0.16049   0.16422
     Eigenvalues ---    0.16883   0.18042   0.18375   0.18911   0.21287
     Eigenvalues ---    0.22394   0.23740   0.24042   0.24456   0.24649
     Eigenvalues ---    0.24804   0.25487   0.26574   0.27929   0.28650
     Eigenvalues ---    0.32238   0.33555   0.33880   0.34203   0.34334
     Eigenvalues ---    0.34630   0.34810   0.34935   0.35836   0.36534
     Eigenvalues ---    0.37988   0.38841   0.39366   0.41427   0.42524
     Eigenvalues ---    0.43608   0.44106   0.45399   0.47173   0.47567
     Eigenvalues ---    0.49929   0.52399   0.52832   0.52946   0.53663
     Eigenvalues ---    0.55318   0.58349   0.60725   0.62511   0.67985
     Eigenvalues ---    0.85408   0.987661000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    37   36   35   34   33
 RFO step:  Lambda=-6.21109444D-08.
 DIIS coeffs:      1.27018     -0.33931      0.01664      0.01129      0.04120
 Iteration  1 RMS(Cart)=  0.00099176 RMS(Int)=  0.00000083
 Iteration  2 RMS(Cart)=  0.00000086 RMS(Int)=  0.00000014
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70636  -0.00002  -0.00001  -0.00001  -0.00003   2.70634
    R2        2.71046  -0.00005   0.00006  -0.00008  -0.00002   2.71044
    R3        2.65098   0.00000  -0.00003   0.00003   0.00000   2.65098
    R4        1.82875   0.00001   0.00001   0.00000   0.00002   1.82877
    R5        2.67179  -0.00005   0.00003  -0.00009  -0.00007   2.67172
    R6        1.82553   0.00002  -0.00001   0.00003   0.00001   1.82554
    R7        2.67994  -0.00004  -0.00003  -0.00002  -0.00005   2.67989
    R8        1.82286   0.00001   0.00000   0.00001   0.00001   1.82286
    R9        2.34092  -0.00001   0.00001  -0.00001   0.00001   2.34093
   R10        2.73781   0.00002  -0.00002   0.00003   0.00001   2.73782
   R11        2.63993   0.00001   0.00003   0.00001   0.00004   2.63997
   R12        2.67473  -0.00001  -0.00007  -0.00003  -0.00010   2.67463
   R13        2.54587   0.00001   0.00006   0.00001   0.00006   2.54593
   R14        2.63409  -0.00002  -0.00003  -0.00002  -0.00005   2.63405
   R15        2.63254  -0.00002   0.00000  -0.00002  -0.00003   2.63251
   R16        2.49992   0.00001  -0.00002   0.00001   0.00000   2.49991
   R17        2.68732  -0.00001  -0.00004   0.00000  -0.00004   2.68728
   R18        2.61786   0.00000   0.00002   0.00001   0.00003   2.61789
   R19        1.88107   0.00001  -0.00001   0.00002   0.00001   1.88107
   R20        2.96315   0.00000   0.00003  -0.00001   0.00002   2.96318
   R21        2.92005  -0.00002   0.00004  -0.00001   0.00003   2.92008
   R22        2.12252  -0.00004   0.00001  -0.00004  -0.00003   2.12249
   R23        2.13861   0.00001  -0.00002   0.00002   0.00000   2.13861
   R24        2.91387  -0.00003  -0.00002   0.00000  -0.00002   2.91385
   R25        2.12136  -0.00002   0.00001  -0.00002  -0.00001   2.12136
   R26        2.88904  -0.00002  -0.00003   0.00010   0.00006   2.88910
   R27        2.12530  -0.00004  -0.00003  -0.00004  -0.00007   2.12522
   R28        2.12077   0.00001  -0.00002   0.00004   0.00003   2.12080
   R29        2.12251  -0.00005   0.00006  -0.00010  -0.00003   2.12247
   R30        2.72877   0.00001   0.00002  -0.00001   0.00001   2.72879
   R31        2.07321  -0.00001   0.00001  -0.00001   0.00000   2.07322
   R32        2.75162   0.00001   0.00002   0.00001   0.00003   2.75165
   R33        2.10239  -0.00001   0.00000  -0.00001  -0.00001   2.10238
    A1        1.93264   0.00001   0.00003   0.00002   0.00005   1.93269
    A2        1.89269  -0.00004  -0.00003  -0.00001  -0.00004   1.89265
    A3        1.86124  -0.00001   0.00004  -0.00011  -0.00007   1.86117
    A4        1.86022  -0.00003   0.00001  -0.00015  -0.00013   1.86009
    A5        2.21486  -0.00001  -0.00005  -0.00012  -0.00018   2.21468
    A6        2.21944   0.00002   0.00007   0.00011   0.00018   2.21963
    A7        1.84622   0.00000   0.00001   0.00001   0.00002   1.84624
    A8        1.83214   0.00000  -0.00001   0.00002   0.00000   1.83214
    A9        1.98756   0.00000   0.00000  -0.00001  -0.00001   1.98754
   A10        2.12951   0.00001  -0.00001   0.00002   0.00001   2.12953
   A11        2.06087  -0.00001   0.00004  -0.00003   0.00000   2.06087
   A12        2.09278   0.00000  -0.00002   0.00001  -0.00002   2.09277
   A13        1.91289   0.00003  -0.00001   0.00003   0.00002   1.91291
   A14        1.99138  -0.00004  -0.00006  -0.00004  -0.00011   1.99127
   A15        1.83159   0.00000   0.00006  -0.00002   0.00004   1.83163
   A16        1.81829  -0.00001  -0.00001   0.00000   0.00000   1.81828
   A17        1.96483   0.00000  -0.00003   0.00000  -0.00004   1.96480
   A18        1.94849   0.00002   0.00004   0.00004   0.00008   1.94856
   A19        1.91357   0.00001  -0.00004   0.00005   0.00001   1.91358
   A20        1.86949   0.00000   0.00005   0.00004   0.00009   1.86958
   A21        1.84581  -0.00001   0.00004   0.00001   0.00006   1.84587
   A22        1.99544  -0.00001  -0.00002  -0.00002  -0.00004   1.99540
   A23        1.89940  -0.00001   0.00000  -0.00006  -0.00006   1.89934
   A24        1.93405   0.00001  -0.00003   0.00000  -0.00003   1.93402
   A25        1.87994  -0.00003  -0.00011  -0.00004  -0.00015   1.87978
   A26        1.93509   0.00001   0.00012   0.00007   0.00019   1.93528
   A27        1.92818   0.00001  -0.00005  -0.00007  -0.00012   1.92806
   A28        1.84703   0.00000   0.00003  -0.00001   0.00002   1.84706
   A29        1.93904   0.00001   0.00008   0.00002   0.00010   1.93913
   A30        1.93249  -0.00001  -0.00006   0.00003  -0.00003   1.93246
   A31        1.88676   0.00001   0.00000   0.00004   0.00004   1.88681
   A32        1.90587   0.00001  -0.00007   0.00004  -0.00002   1.90584
   A33        1.83893  -0.00001   0.00000  -0.00002  -0.00002   1.83891
   A34        1.96327  -0.00002  -0.00009   0.00000  -0.00010   1.96318
   A35        1.94088   0.00002   0.00001   0.00009   0.00010   1.94098
   A36        1.92328  -0.00001   0.00015  -0.00015   0.00000   1.92328
   A37        1.85628  -0.00004   0.00008  -0.00013  -0.00005   1.85624
   A38        1.93260   0.00003   0.00014  -0.00004   0.00011   1.93271
   A39        1.92325   0.00000  -0.00008   0.00001  -0.00007   1.92318
   A40        1.91459  -0.00002   0.00003  -0.00008  -0.00005   1.91454
   A41        1.93234   0.00002  -0.00017   0.00015  -0.00002   1.93232
   A42        1.90460   0.00001   0.00000   0.00008   0.00008   1.90468
   A43        2.27147  -0.00001   0.00000  -0.00003  -0.00003   2.27143
   A44        1.84595   0.00000  -0.00002  -0.00001  -0.00002   1.84593
   A45        2.16576   0.00001   0.00002   0.00004   0.00005   2.16581
   A46        1.97583   0.00000   0.00001  -0.00002  -0.00001   1.97582
   A47        2.10854   0.00000   0.00010   0.00002   0.00012   2.10866
   A48        2.19871  -0.00001  -0.00011   0.00000  -0.00011   2.19860
   A49        1.92456   0.00000   0.00001   0.00000   0.00000   1.92456
   A50        2.27351   0.00000   0.00003   0.00002   0.00005   2.27357
   A51        2.08508  -0.00001  -0.00004  -0.00002  -0.00006   2.08502
   A52        2.07204   0.00001   0.00002   0.00002   0.00004   2.07208
   A53        2.23311   0.00000  -0.00005  -0.00001  -0.00006   2.23305
   A54        1.97803   0.00000   0.00003  -0.00001   0.00002   1.97805
   A55        2.22040  -0.00001   0.00001  -0.00002  -0.00002   2.22039
   A56        2.03339   0.00001   0.00000   0.00002   0.00002   2.03342
   A57        2.02939   0.00000   0.00000   0.00000  -0.00001   2.02938
    D1       -1.80307  -0.00001  -0.00024  -0.00027  -0.00051  -1.80359
    D2        0.37131  -0.00001  -0.00026  -0.00025  -0.00051   0.37080
    D3        2.43500   0.00000  -0.00025  -0.00022  -0.00048   2.43452
    D4       -0.28569   0.00001   0.00018   0.00021   0.00038  -0.28531
    D5        1.85546   0.00000   0.00002   0.00026   0.00028   1.85574
    D6       -2.36222  -0.00001   0.00016   0.00009   0.00026  -2.36197
    D7       -1.36821   0.00000  -0.00010  -0.00010  -0.00020  -1.36841
    D8        0.66279  -0.00001  -0.00015  -0.00010  -0.00026   0.66253
    D9        2.80103  -0.00001  -0.00009  -0.00010  -0.00019   2.80084
   D10        3.00556   0.00001   0.00149   0.00155   0.00303   3.00859
   D11       -1.26433   0.00001   0.00153   0.00155   0.00308  -1.26125
   D12        0.88482   0.00001   0.00149   0.00159   0.00309   0.88791
   D13       -3.04219   0.00001   0.00159  -0.00071   0.00088  -3.04131
   D14       -0.96311  -0.00001   0.00174  -0.00090   0.00084  -0.96226
   D15        1.14575   0.00001   0.00178  -0.00081   0.00097   1.14672
   D16        3.13087   0.00001   0.00037   0.00040   0.00077   3.13164
   D17        1.03154   0.00001   0.00035   0.00034   0.00068   1.03223
   D18       -1.14110   0.00000   0.00040   0.00040   0.00081  -1.14030
   D19       -0.10054   0.00001   0.00083   0.00045   0.00129  -0.09925
   D20       -2.19987   0.00001   0.00081   0.00039   0.00120  -2.19866
   D21        1.91067   0.00000   0.00087   0.00046   0.00133   1.91200
   D22       -0.05749   0.00000   0.00024   0.00011   0.00036  -0.05714
   D23        3.07936   0.00000   0.00027   0.00008   0.00035   3.07970
   D24       -3.12474   0.00000  -0.00014   0.00006  -0.00008  -3.12482
   D25        0.01211   0.00000  -0.00012   0.00003  -0.00009   0.01202
   D26       -3.08004   0.00000  -0.00022  -0.00013  -0.00034  -3.08038
   D27        0.04707   0.00000  -0.00031  -0.00007  -0.00038   0.04669
   D28       -0.01305   0.00000   0.00016  -0.00009   0.00008  -0.01297
   D29        3.11406   0.00000   0.00007  -0.00003   0.00004   3.11410
   D30        0.00785   0.00000  -0.00013   0.00011  -0.00002   0.00783
   D31       -3.11837   0.00000  -0.00003   0.00004   0.00001  -3.11836
   D32        0.00032   0.00000   0.00005  -0.00008  -0.00004   0.00028
   D33        3.13259   0.00000   0.00005  -0.00001   0.00004   3.13263
   D34        3.13444   0.00000   0.00001  -0.00003  -0.00002   3.13442
   D35       -0.00164   0.00000  -0.00002   0.00000  -0.00001  -0.00165
   D36        0.00535   0.00000  -0.00002   0.00014   0.00012   0.00546
   D37       -3.13699   0.00000   0.00003  -0.00019  -0.00015  -3.13714
   D38        3.13683   0.00001   0.00007   0.00014   0.00021   3.13705
   D39       -0.00341   0.00000   0.00004   0.00014   0.00018  -0.00323
   D40       -0.01210   0.00000   0.00009   0.00012   0.00021  -0.01189
   D41        3.13084   0.00000   0.00006   0.00013   0.00018   3.13102
   D42       -0.00284   0.00000   0.00001  -0.00023  -0.00021  -0.00306
   D43        3.13949   0.00000  -0.00004   0.00010   0.00006   3.13955
   D44       -3.13696   0.00000  -0.00001  -0.00021  -0.00022  -3.13718
   D45        0.00537   0.00000  -0.00006   0.00012   0.00005   0.00543
   D46        1.83606  -0.00002   0.00016   0.00015   0.00031   1.83637
   D47       -2.32341  -0.00001   0.00013   0.00022   0.00035  -2.32305
   D48       -0.16931  -0.00002   0.00009   0.00012   0.00021  -0.16910
   D49       -0.30161   0.00001   0.00024   0.00019   0.00042  -0.30119
   D50        1.82211   0.00002   0.00021   0.00026   0.00047   1.82258
   D51       -2.30698   0.00001   0.00017   0.00015   0.00033  -2.30665
   D52       -2.41573  -0.00001   0.00021   0.00014   0.00035  -2.41538
   D53       -0.29202   0.00000   0.00019   0.00021   0.00040  -0.29162
   D54        1.86208   0.00000   0.00015   0.00011   0.00026   1.86234
   D55        0.11743  -0.00001   0.00001  -0.00002   0.00000   0.11742
   D56       -1.95322  -0.00001  -0.00009  -0.00008  -0.00016  -1.95339
   D57        2.23139  -0.00001  -0.00007  -0.00012  -0.00019   2.23119
   D58        2.20266   0.00000  -0.00003  -0.00001  -0.00004   2.20262
   D59        0.13201   0.00000  -0.00013  -0.00007  -0.00020   0.13181
   D60       -1.96656   0.00000  -0.00012  -0.00011  -0.00023  -1.96679
   D61       -1.95554   0.00001  -0.00006   0.00001  -0.00004  -1.95558
   D62        2.25699   0.00000  -0.00016  -0.00005  -0.00020   2.25679
   D63        0.15842   0.00001  -0.00014  -0.00009  -0.00023   0.15819
   D64       -1.95510   0.00001   0.00004  -0.00006  -0.00003  -1.95513
   D65        2.22238   0.00001   0.00018  -0.00014   0.00004   2.22241
   D66        0.05554   0.00002   0.00005  -0.00002   0.00003   0.05557
   D67        0.07858  -0.00001  -0.00002  -0.00008  -0.00009   0.07849
   D68       -2.02712  -0.00001   0.00013  -0.00016  -0.00003  -2.02715
   D69        2.08923   0.00000  -0.00001  -0.00003  -0.00004   2.08919
   D70        2.18143   0.00000   0.00006  -0.00004   0.00002   2.18144
   D71        0.07572  -0.00001   0.00020  -0.00012   0.00008   0.07580
   D72       -2.09112   0.00001   0.00007   0.00001   0.00007  -2.09105
   D73        3.08689   0.00000   0.00018   0.00032   0.00051   3.08740
   D74        0.99607   0.00000  -0.00005   0.00049   0.00044   0.99650
   D75       -1.10694  -0.00001   0.00004   0.00034   0.00038  -1.10656
   D76       -1.10161   0.00001   0.00008   0.00040   0.00048  -1.10113
   D77        3.09075   0.00001  -0.00016   0.00057   0.00041   3.09116
   D78        0.98774   0.00000  -0.00006   0.00042   0.00036   0.98810
   D79        1.07493   0.00001   0.00013   0.00041   0.00054   1.07547
   D80       -1.01589   0.00001  -0.00010   0.00057   0.00047  -1.01542
   D81       -3.11890   0.00000   0.00000   0.00042   0.00042  -3.11849
   D82       -0.00811   0.00000   0.00005   0.00003   0.00008  -0.00803
   D83       -3.14154   0.00000   0.00005  -0.00003   0.00002  -3.14152
   D84        3.12911   0.00000   0.00007   0.00000   0.00007   3.12918
   D85       -0.00432   0.00000   0.00007  -0.00006   0.00001  -0.00432
   D86        0.01801   0.00000  -0.00011  -0.00009  -0.00020   0.01780
   D87       -3.12508   0.00000  -0.00008  -0.00009  -0.00017  -3.12525
   D88       -3.13362   0.00000  -0.00011  -0.00001  -0.00012  -3.13374
   D89        0.00647   0.00000  -0.00007  -0.00002  -0.00009   0.00639
         Item               Value     Threshold  Converged?
 Maximum Force            0.000050     0.000450     YES
 RMS     Force            0.000014     0.000300     YES
 Maximum Displacement     0.004924     0.001800     NO 
 RMS     Displacement     0.000992     0.001200     YES
 Predicted change in Energy=-1.116616D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.161101    0.222449    1.364722
      2          8           0        1.816074   -2.847390    0.325984
      3          8           0        3.944511   -1.795026   -0.613022
      4          8           0        4.088590    1.720952   -1.312160
      5          8           0       -4.334331    1.669487   -0.650700
      6          7           0       -0.066637    0.185449    0.602767
      7          7           0       -1.405916    2.047462    0.357212
      8          7           0       -1.749016   -1.565786   -0.107440
      9          7           0       -3.882695   -0.576209   -0.702689
     10          6           0        1.606786   -1.553745   -0.174655
     11          6           0        1.075768   -0.625423    0.972082
     12          6           0        2.892872   -0.851520   -0.665194
     13          6           0        3.143131    0.305687    0.322649
     14          6           0        3.050155    1.676741   -0.347378
     15          6           0       -1.308923   -0.270359    0.154883
     16          6           0       -0.189928    1.590945    0.715052
     17          6           0       -2.127728    0.909191    0.001936
     18          6           0       -3.502378    0.772065   -0.458275
     19          6           0       -3.005729   -1.632114   -0.515273
     20          1           0        0.861970   -1.681695   -1.005554
     21          1           0        0.811613   -1.231761    1.890414
     22          1           0        2.766918   -0.461436   -1.710250
     23          1           0        4.135770    0.192392    0.838984
     24          1           0        3.186997    2.483252    0.420948
     25          1           0        2.052228    1.808547   -0.845642
     26          1           0        2.650704   -2.854792    0.815742
     27          1           0        4.708793   -1.380909   -1.034455
     28          1           0        0.646761    2.201426    1.076839
     29          1           0        4.091655    2.615797   -1.672343
     30          1           0       -3.404037   -2.647765   -0.733293
     31          1           0       -4.812480   -0.752113   -1.011594
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.259131   0.000000
     3  O    3.340992   2.553321   0.000000
     4  O    3.623041   5.358880   3.587709   0.000000
     5  O    6.953164   7.693086   8.974604   8.449011   0.000000
     6  N    2.354731   3.580408   4.635702   4.826036   4.689005
     7  N    4.131508   5.860185   6.658314   5.751783   3.119995
     8  N    4.544674   3.813166   5.720526   6.806735   4.176839
     9  N    6.437353   6.220322   7.922040   8.318040   2.291250
    10  C    2.414915   1.402839   2.390678   4.263439   6.775893
    11  C    1.432132   2.429534   3.479973   4.449757   6.096656
    12  C    2.410281   2.474960   1.413815   2.909625   7.654290
    13  C    1.434304   3.420963   2.435300   2.359972   7.662885
    14  C    2.415920   4.737524   3.594942   1.418135   7.390717
    15  C    3.707781   4.054131   5.523845   5.937229   3.683077
    16  C    2.796818   4.886127   5.506557   4.736265   4.364347
    17  C    4.552236   5.456234   6.675557   6.405342   2.423444
    18  C    5.974980   6.480853   7.878456   7.697551   1.238766
    19  C    5.802578   5.043252   6.952836   7.887169   3.561474
    20  H    3.306314   2.010510   3.109499   4.699265   6.193375
    21  H    2.052364   2.463056   4.049631   5.451016   6.430804
    22  H    3.207829   3.277672   2.090239   2.582269   7.489407
    23  H    2.043678   3.858035   2.468751   2.639345   8.726029
    24  H    2.656012   5.504925   4.466160   2.097054   7.640748
    25  H    2.722732   4.806894   4.076836   2.090952   6.391047
    26  H    3.163938   0.967742   2.199638   5.247182   8.450460
    27  H    3.849356   3.516985   0.966036   3.175423   9.551454
    28  H    2.508476   5.236566   5.449993   4.217151   5.298927
    29  H    4.321911   6.246438   4.538631   0.964618   8.540287
    30  H    6.603829   5.330242   7.398837   8.692539   4.417119
    31  H    7.431519   7.079338   8.827878   9.243129   2.494598
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.306742   0.000000
     8  N    2.530142   3.659123   0.000000
     9  N    4.104466   3.760515   2.426143   0.000000
    10  C    2.535651   4.725246   3.356497   5.600786   0.000000
    11  C    1.448791   3.698802   3.166869   5.233893   1.568046
    12  C    3.382561   5.284788   4.729523   6.781262   1.545240
    13  C    3.224211   4.871222   5.255520   7.154809   2.462754
    14  C    3.583451   4.526638   5.796861   7.298386   3.542483
    15  C    1.397010   2.328656   1.393064   2.730068   3.202661
    16  C    1.415355   1.347250   3.615550   4.510330   3.729456
    17  C    2.265590   1.393877   2.506172   2.404749   4.477034
    18  C    3.643384   2.585886   2.943282   1.422049   5.620800
    19  C    3.632053   4.106082   1.322896   1.385327   4.625738
    20  H    2.633483   4.572423   2.763565   4.881155   1.123172
    21  H    2.106618   4.245167   3.264937   5.402820   2.236176
    22  H    3.714504   5.289755   4.917545   6.726493   2.212939
    23  H    4.209046   5.863759   6.214307   8.201420   3.236081
    24  H    3.987367   4.613982   6.406101   7.784819   4.375975
    25  H    3.036763   3.669156   5.136198   6.397719   3.457406
    26  H    4.083180   6.379538   4.676680   7.083987   1.939941
    27  H    5.285707   7.147036   6.526625   8.635466   3.223597
    28  H    2.190398   2.180608   4.618891   5.603387   4.072984
    29  H    5.326735   5.887732   7.351734   8.644038   5.079639
    30  H    4.577160   5.217935   2.073997   2.126357   5.159196
    31  H    5.099825   4.616917   3.296115   0.995422   6.523041
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.456351   0.000000
    13  C    2.358542   1.541944   0.000000
    14  C    3.307437   2.553007   1.528846   0.000000
    15  C    2.545710   4.320342   4.492301   4.800524   0.000000
    16  C    2.565218   4.168257   3.593766   3.410903   2.242854
    17  C    3.682202   5.362050   5.314982   5.246105   1.444013
    18  C    4.995830   6.601368   6.707469   6.615619   2.504766
    19  C    4.459178   5.951915   6.501205   6.902930   2.276540
    20  H    2.252213   2.220270   3.304165   4.062074   2.837475
    21  H    1.131705   3.317733   3.202750   4.298623   2.903970
    22  H    3.175183   1.122574   2.205152   2.551361   4.486392
    23  H    3.170197   2.212939   1.124619   2.188448   5.506979
    24  H    3.798013   3.519505   2.180224   1.122280   5.278870
    25  H    3.190895   2.795568   2.193984   1.123164   4.076793
    26  H    2.734035   2.502981   3.236395   4.695444   4.774377
    27  H    4.218509   1.927219   2.671634   3.545754   6.233839
    28  H    2.861136   4.171351   3.224050   2.842533   3.283965
    29  H    5.156943   3.804434   3.196294   1.929269   6.390219
    30  H    5.202579   6.548450   7.259704   7.778617   3.290960
    31  H    6.214700   7.713775   8.135779   8.256000   3.723931
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.174486   0.000000
    18  C    3.608266   1.456111   0.000000
    19  C    4.453150   2.737996   2.455603   0.000000
    20  H    3.844106   4.082404   5.036664   3.898965   0.000000
    21  H    3.217488   4.097530   5.304920   4.529869   2.931144
    22  H    4.340196   5.363558   6.510993   6.010150   2.369484
    23  H    4.547854   6.359705   7.769183   7.494254   4.199082
    24  H    3.505187   5.558736   6.960527   7.494171   4.978699
    25  H    2.740508   4.358814   5.663744   6.126192   3.691081
    26  H    5.276733   6.137040   7.255179   5.938162   2.809420
    27  H    5.990839   7.284001   8.508266   7.736051   3.858672
    28  H    1.097098   3.243929   4.649193   5.529153   4.411497
    29  H    5.008186   6.663065   7.908390   8.352031   5.417002
    30  H    5.513154   3.849866   3.432280   1.112533   4.382492
    31  H    5.462528   3.315881   2.084622   2.070046   5.750091
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.169101   0.000000
    23  H    3.766130   2.966453   0.000000
    24  H    4.647913   3.659189   2.514550   0.000000
    25  H    4.274179   2.532025   3.129068   1.829530   0.000000
    26  H    2.677948   3.481709   3.389881   5.379422   4.986492
    27  H    4.874947   2.252334   2.512649   4.400659   4.155191
    28  H    3.532117   4.399291   4.033110   2.638640   2.413634
    29  H    6.185112   3.350482   3.490214   2.284259   2.344002
    30  H    5.163392   6.619302   8.208973   8.432161   7.045720
    31  H    6.346821   7.617079   9.186289   8.747080   7.328625
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.135489   0.000000
    28  H    5.445117   5.812984   0.000000
    29  H    6.180149   4.094071   4.426850   0.000000
    30  H    6.253180   8.216668   6.572685   9.207187   0.000000
    31  H    7.966149   9.542041   6.548912   9.542695   2.377953
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.878363   -0.379038    1.408657
      2          8           0       -1.737191    2.685146    0.307394
      3          8           0       -3.770721    1.463696   -0.637203
      4          8           0       -3.653279   -2.067473   -1.260666
      5          8           0        4.733540   -1.399526   -0.485499
      6          7           0        0.352399   -0.198713    0.676575
      7          7           0        1.824519   -1.964855    0.490392
      8          7           0        1.916327    1.653134   -0.048967
      9          7           0        4.123890    0.806507   -0.593083
     10          6           0       -1.428678    1.399574   -0.161737
     11          6           0       -0.850357    0.535901    1.012308
     12          6           0       -2.653858    0.596978   -0.654219
     13          6           0       -2.836016   -0.554186    0.355351
     14          6           0       -2.635417   -1.928829   -0.282995
     15          6           0        1.565716    0.335325    0.235776
     16          6           0        0.573797   -1.589117    0.821450
     17          6           0        2.468711   -0.785556    0.120035
     18          6           0        3.836932   -0.560099   -0.324262
     19          6           0        3.171173    1.800650   -0.440956
     20          1           0       -0.682330    1.563031   -0.984999
     21          1           0       -0.644062    1.178724    1.920590
     22          1           0       -2.484563    0.195063   -1.688616
     23          1           0       -3.841936   -0.501405    0.855458
     24          1           0       -2.726109   -2.726764    0.500960
     25          1           0       -1.623178   -1.999312   -0.764558
     26          1           0       -2.577573    2.643078    0.785423
     27          1           0       -4.497060    0.987196   -1.059818
     28          1           0       -0.222670   -2.250179    1.185127
     29          1           0       -3.587105   -2.967604   -1.601068
     30          1           0        3.499371    2.837400   -0.675823
     31          1           0        5.043366    1.041975   -0.893055
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7283174      0.2312171      0.1932990
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       866.6746735721 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.211412144106     A.U. after    9 cycles
             Convg  =    0.9692D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000015970   -0.000010191   -0.000021832
      2        8          -0.000003630   -0.000024107   -0.000016557
      3        8          -0.000027407   -0.000010097    0.000008021
      4        8          -0.000001811   -0.000022742    0.000005135
      5        8           0.000005119   -0.000009088    0.000006896
      6        7           0.000001402   -0.000014136   -0.000011771
      7        7           0.000005006   -0.000007336    0.000004424
      8        7           0.000018764    0.000012227    0.000013767
      9        7           0.000027073   -0.000014336    0.000009726
     10        6          -0.000030290    0.000053499   -0.000013367
     11        6           0.000032988    0.000010125   -0.000015268
     12        6           0.000019064    0.000013833   -0.000009321
     13        6          -0.000024122   -0.000033512    0.000022612
     14        6          -0.000046702   -0.000001773   -0.000013774
     15        6          -0.000012237   -0.000005655    0.000010850
     16        6          -0.000016197    0.000020463   -0.000001476
     17        6           0.000011261    0.000000830   -0.000000846
     18        6          -0.000016643    0.000019735   -0.000013936
     19        6          -0.000018787   -0.000004833   -0.000016404
     20        1           0.000026683   -0.000012553    0.000025400
     21        1          -0.000006118    0.000002382    0.000011604
     22        1          -0.000007950   -0.000004851    0.000011528
     23        1          -0.000011014    0.000022975   -0.000007936
     24        1           0.000007941   -0.000010414    0.000008672
     25        1           0.000032756   -0.000001314    0.000008804
     26        1           0.000011560    0.000010446   -0.000000482
     27        1           0.000020983    0.000007634   -0.000001004
     28        1          -0.000004455   -0.000006622   -0.000000820
     29        1           0.000003537    0.000009686   -0.000003437
     30        1          -0.000001031    0.000005483    0.000004421
     31        1          -0.000011715    0.000004242   -0.000003629
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000053499 RMS     0.000016026

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000035055 RMS     0.000008984
 Search for a local minimum.
 Step number  38 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   28   29   30   31   32
                                                     33   34   35   36   37
                                                     38
 DE= -1.63D-07 DEPred=-1.12D-07 R= 1.46D+00
 Trust test= 1.46D+00 RLast= 6.55D-03 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00075   0.00122   0.00136   0.00234   0.00278
     Eigenvalues ---    0.00522   0.00888   0.01321   0.01623   0.01685
     Eigenvalues ---    0.01998   0.02042   0.02200   0.02374   0.02432
     Eigenvalues ---    0.02503   0.03304   0.03393   0.04084   0.04460
     Eigenvalues ---    0.04524   0.05182   0.05414   0.05743   0.06066
     Eigenvalues ---    0.06117   0.06322   0.06482   0.07180   0.07493
     Eigenvalues ---    0.07947   0.08839   0.11075   0.11329   0.13699
     Eigenvalues ---    0.13935   0.15106   0.15909   0.16048   0.16460
     Eigenvalues ---    0.17179   0.18096   0.18396   0.18966   0.21407
     Eigenvalues ---    0.22326   0.23589   0.24179   0.24458   0.24656
     Eigenvalues ---    0.24759   0.25484   0.26577   0.27571   0.28112
     Eigenvalues ---    0.32098   0.33549   0.33943   0.34087   0.34229
     Eigenvalues ---    0.34571   0.34722   0.34904   0.35785   0.36149
     Eigenvalues ---    0.37572   0.38854   0.39393   0.41420   0.42719
     Eigenvalues ---    0.43406   0.44407   0.45547   0.47329   0.47569
     Eigenvalues ---    0.50251   0.52381   0.52834   0.52941   0.53811
     Eigenvalues ---    0.54490   0.58487   0.60182   0.61882   0.65400
     Eigenvalues ---    0.85417   0.987061000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    38   37   36   35   34
 RFO step:  Lambda=-2.75038664D-08.
 DIIS coeffs:      1.44586     -0.33404     -0.35271      0.21701      0.02388
 Iteration  1 RMS(Cart)=  0.00067829 RMS(Int)=  0.00000033
 Iteration  2 RMS(Cart)=  0.00000035 RMS(Int)=  0.00000006
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70634  -0.00002  -0.00003  -0.00001  -0.00004   2.70629
    R2        2.71044  -0.00003  -0.00004  -0.00003  -0.00007   2.71038
    R3        2.65098   0.00001   0.00001   0.00003   0.00003   2.65101
    R4        1.82877   0.00001   0.00001   0.00001   0.00002   1.82879
    R5        2.67172   0.00000  -0.00002   0.00003   0.00001   2.67173
    R6        1.82554   0.00002   0.00001   0.00003   0.00004   1.82558
    R7        2.67989   0.00000  -0.00003   0.00005   0.00002   2.67991
    R8        1.82286   0.00001   0.00000   0.00002   0.00002   1.82288
    R9        2.34093  -0.00001   0.00000   0.00000   0.00000   2.34092
   R10        2.73782   0.00001   0.00002  -0.00001   0.00001   2.73783
   R11        2.63997   0.00000   0.00002   0.00000   0.00002   2.63998
   R12        2.67463   0.00001  -0.00004   0.00001  -0.00003   2.67461
   R13        2.54593  -0.00001   0.00003  -0.00001   0.00001   2.54595
   R14        2.63405  -0.00001  -0.00002   0.00000  -0.00002   2.63402
   R15        2.63251  -0.00001  -0.00002  -0.00001  -0.00002   2.63249
   R16        2.49991   0.00001   0.00000   0.00001   0.00002   2.49993
   R17        2.68728   0.00000  -0.00002   0.00001  -0.00001   2.68728
   R18        2.61789  -0.00001   0.00001  -0.00001   0.00000   2.61789
   R19        1.88107   0.00001   0.00001   0.00001   0.00002   1.88109
   R20        2.96318  -0.00001   0.00000  -0.00001  -0.00001   2.96317
   R21        2.92008  -0.00002   0.00001   0.00000   0.00001   2.92009
   R22        2.12249  -0.00004  -0.00004  -0.00003  -0.00007   2.12242
   R23        2.13861   0.00001   0.00001   0.00002   0.00002   2.13864
   R24        2.91385  -0.00003  -0.00002  -0.00004  -0.00006   2.91379
   R25        2.12136  -0.00001  -0.00002   0.00000  -0.00002   2.12134
   R26        2.88910  -0.00003   0.00001  -0.00003  -0.00002   2.88908
   R27        2.12522  -0.00002  -0.00004   0.00000  -0.00004   2.12518
   R28        2.12080   0.00000   0.00000   0.00000   0.00001   2.12081
   R29        2.12247  -0.00003  -0.00004  -0.00006  -0.00009   2.12238
   R30        2.72879   0.00000   0.00001   0.00000   0.00001   2.72879
   R31        2.07322  -0.00001   0.00000  -0.00001  -0.00001   2.07320
   R32        2.75165   0.00000   0.00002   0.00001   0.00002   2.75167
   R33        2.10238  -0.00001  -0.00001  -0.00001  -0.00001   2.10237
    A1        1.93269   0.00000   0.00002  -0.00001   0.00001   1.93270
    A2        1.89265  -0.00002  -0.00003  -0.00001  -0.00004   1.89262
    A3        1.86117   0.00001   0.00000   0.00005   0.00005   1.86122
    A4        1.86009   0.00000  -0.00007   0.00012   0.00005   1.86014
    A5        2.21468   0.00000  -0.00007  -0.00004  -0.00011   2.21457
    A6        2.21963   0.00001   0.00007   0.00004   0.00012   2.21974
    A7        1.84624  -0.00001   0.00000  -0.00001   0.00000   1.84623
    A8        1.83214   0.00000   0.00000   0.00000   0.00000   1.83214
    A9        1.98754   0.00000  -0.00001   0.00000  -0.00001   1.98754
   A10        2.12953   0.00001   0.00002   0.00001   0.00003   2.12956
   A11        2.06087  -0.00001  -0.00001  -0.00003  -0.00004   2.06083
   A12        2.09277   0.00000   0.00000   0.00001   0.00001   2.09278
   A13        1.91291   0.00002   0.00002   0.00003   0.00005   1.91296
   A14        1.99127  -0.00002  -0.00007  -0.00004  -0.00011   1.99116
   A15        1.83163  -0.00001  -0.00001  -0.00006  -0.00006   1.83157
   A16        1.81828   0.00000   0.00003   0.00001   0.00004   1.81832
   A17        1.96480   0.00000  -0.00002   0.00005   0.00003   1.96483
   A18        1.94856   0.00001   0.00005   0.00001   0.00006   1.94862
   A19        1.91358   0.00001   0.00002   0.00002   0.00004   1.91362
   A20        1.86958  -0.00001   0.00004   0.00001   0.00004   1.86962
   A21        1.84587   0.00000   0.00002  -0.00002   0.00000   1.84586
   A22        1.99540   0.00000  -0.00001  -0.00001  -0.00002   1.99538
   A23        1.89934  -0.00001  -0.00005  -0.00004  -0.00009   1.89925
   A24        1.93402   0.00001  -0.00001   0.00004   0.00003   1.93405
   A25        1.87978  -0.00001  -0.00007   0.00000  -0.00006   1.87972
   A26        1.93528   0.00000   0.00007   0.00004   0.00011   1.93539
   A27        1.92806   0.00001  -0.00003   0.00001  -0.00001   1.92805
   A28        1.84706   0.00000  -0.00001  -0.00003  -0.00004   1.84702
   A29        1.93913   0.00000   0.00006  -0.00005   0.00000   1.93913
   A30        1.93246   0.00000  -0.00002   0.00002  -0.00001   1.93246
   A31        1.88681   0.00001   0.00002   0.00006   0.00007   1.88688
   A32        1.90584   0.00001   0.00001   0.00004   0.00005   1.90589
   A33        1.83891   0.00000   0.00001   0.00002   0.00003   1.83893
   A34        1.96318  -0.00001  -0.00010   0.00000  -0.00010   1.96308
   A35        1.94098   0.00001   0.00009   0.00004   0.00013   1.94111
   A36        1.92328  -0.00001  -0.00002  -0.00014  -0.00016   1.92312
   A37        1.85624  -0.00003  -0.00004  -0.00005  -0.00009   1.85614
   A38        1.93271   0.00001   0.00009  -0.00001   0.00007   1.93278
   A39        1.92318   0.00000  -0.00008   0.00004  -0.00003   1.92315
   A40        1.91454  -0.00001  -0.00008  -0.00005  -0.00014   1.91441
   A41        1.93232   0.00002   0.00003   0.00005   0.00007   1.93239
   A42        1.90468   0.00000   0.00008   0.00003   0.00011   1.90479
   A43        2.27143  -0.00001  -0.00002  -0.00001  -0.00003   2.27140
   A44        1.84593   0.00000  -0.00001   0.00000   0.00000   1.84592
   A45        2.16581   0.00000   0.00003   0.00001   0.00004   2.16585
   A46        1.97582   0.00000   0.00000   0.00000   0.00001   1.97583
   A47        2.10866   0.00000   0.00004  -0.00002   0.00002   2.10868
   A48        2.19860   0.00000  -0.00005   0.00002  -0.00003   2.19857
   A49        1.92456   0.00000   0.00000   0.00000   0.00000   1.92456
   A50        2.27357   0.00000   0.00002   0.00000   0.00002   2.27359
   A51        2.08502   0.00000  -0.00003   0.00000  -0.00003   2.08500
   A52        2.07208   0.00000   0.00002   0.00000   0.00002   2.07210
   A53        2.23305   0.00000  -0.00002   0.00002  -0.00001   2.23304
   A54        1.97805  -0.00001   0.00000  -0.00001  -0.00001   1.97804
   A55        2.22039   0.00000  -0.00001  -0.00001  -0.00002   2.22036
   A56        2.03342   0.00000   0.00002   0.00001   0.00002   2.03344
   A57        2.02938   0.00000  -0.00001   0.00000   0.00000   2.02938
    D1       -1.80359  -0.00001  -0.00025  -0.00010  -0.00035  -1.80393
    D2        0.37080  -0.00001  -0.00023  -0.00009  -0.00032   0.37048
    D3        2.43452   0.00000  -0.00021  -0.00005  -0.00026   2.43426
    D4       -0.28531   0.00000  -0.00002   0.00015   0.00013  -0.28518
    D5        1.85574   0.00000  -0.00013   0.00021   0.00008   1.85582
    D6       -2.36197  -0.00001  -0.00014   0.00007  -0.00007  -2.36204
    D7       -1.36841   0.00000  -0.00009   0.00019   0.00010  -1.36831
    D8        0.66253   0.00000  -0.00008   0.00020   0.00011   0.66265
    D9        2.80084  -0.00001  -0.00007   0.00015   0.00007   2.80092
   D10        3.00859   0.00001   0.00094   0.00084   0.00178   3.01037
   D11       -1.26125   0.00000   0.00093   0.00083   0.00176  -1.25950
   D12        0.88791   0.00001   0.00093   0.00089   0.00182   0.88973
   D13       -3.04131   0.00001   0.00153  -0.00066   0.00088  -3.04043
   D14       -0.96226  -0.00001   0.00146  -0.00076   0.00070  -0.96156
   D15        1.14672   0.00000   0.00157  -0.00070   0.00086   1.14758
   D16        3.13164   0.00001   0.00042   0.00022   0.00064   3.13228
   D17        1.03223   0.00001   0.00037   0.00020   0.00057   1.03280
   D18       -1.14030   0.00000   0.00043   0.00018   0.00061  -1.13969
   D19       -0.09925   0.00000   0.00056   0.00006   0.00062  -0.09863
   D20       -2.19866   0.00000   0.00051   0.00004   0.00055  -2.19812
   D21        1.91200   0.00000   0.00056   0.00002   0.00059   1.91259
   D22       -0.05714   0.00000   0.00007  -0.00008  -0.00001  -0.05714
   D23        3.07970   0.00000   0.00007   0.00001   0.00008   3.07978
   D24       -3.12482   0.00000  -0.00004   0.00005   0.00001  -3.12481
   D25        0.01202   0.00000  -0.00005   0.00013   0.00009   0.01211
   D26       -3.08038   0.00000  -0.00003   0.00001  -0.00002  -3.08040
   D27        0.04669   0.00000  -0.00012   0.00007  -0.00005   0.04664
   D28       -0.01297   0.00000   0.00008  -0.00012  -0.00004  -0.01302
   D29        3.11410   0.00000  -0.00001  -0.00007  -0.00008   3.11402
   D30        0.00783   0.00000  -0.00007   0.00005  -0.00002   0.00780
   D31       -3.11836   0.00000   0.00002  -0.00001   0.00001  -3.11835
   D32        0.00028   0.00000   0.00004   0.00004   0.00008   0.00036
   D33        3.13263   0.00000   0.00005  -0.00005   0.00001   3.13264
   D34        3.13442   0.00000   0.00003   0.00016   0.00018   3.13460
   D35       -0.00165   0.00000   0.00003   0.00006   0.00009  -0.00157
   D36        0.00546   0.00000   0.00001  -0.00012  -0.00010   0.00536
   D37       -3.13714   0.00000  -0.00004   0.00015   0.00011  -3.13704
   D38        3.13705   0.00000   0.00016   0.00002   0.00017   3.13722
   D39       -0.00323   0.00000   0.00009   0.00003   0.00012  -0.00311
   D40       -0.01189   0.00000   0.00014  -0.00003   0.00011  -0.01178
   D41        3.13102   0.00000   0.00008  -0.00002   0.00006   3.13108
   D42       -0.00306   0.00000  -0.00008   0.00008   0.00000  -0.00306
   D43        3.13955   0.00000  -0.00002  -0.00019  -0.00021   3.13933
   D44       -3.13718   0.00000  -0.00007   0.00013   0.00006  -3.13712
   D45        0.00543   0.00000  -0.00001  -0.00014  -0.00015   0.00528
   D46        1.83637  -0.00001   0.00032  -0.00005   0.00028   1.83665
   D47       -2.32305   0.00000   0.00036  -0.00002   0.00034  -2.32271
   D48       -0.16910  -0.00001   0.00028  -0.00004   0.00024  -0.16886
   D49       -0.30119   0.00000   0.00038  -0.00002   0.00036  -0.30082
   D50        1.82258   0.00001   0.00042   0.00001   0.00043   1.82301
   D51       -2.30665   0.00001   0.00034  -0.00002   0.00032  -2.30633
   D52       -2.41538  -0.00001   0.00032  -0.00007   0.00025  -2.41513
   D53       -0.29162   0.00000   0.00036  -0.00004   0.00032  -0.29130
   D54        1.86234   0.00000   0.00027  -0.00006   0.00021   1.86255
   D55        0.11742  -0.00001  -0.00034   0.00012  -0.00022   0.11720
   D56       -1.95339  -0.00001  -0.00038   0.00008  -0.00030  -1.95369
   D57        2.23119  -0.00001  -0.00038   0.00011  -0.00028   2.23092
   D58        2.20262   0.00000  -0.00034   0.00014  -0.00020   2.20242
   D59        0.13181   0.00000  -0.00038   0.00010  -0.00028   0.13153
   D60       -1.96679   0.00000  -0.00038   0.00013  -0.00025  -1.96704
   D61       -1.95558   0.00001  -0.00032   0.00021  -0.00010  -1.95569
   D62        2.25679   0.00001  -0.00036   0.00017  -0.00018   2.25661
   D63        0.15819   0.00001  -0.00036   0.00020  -0.00016   0.15803
   D64       -1.95513   0.00001   0.00031  -0.00016   0.00015  -1.95498
   D65        2.22241   0.00000   0.00035  -0.00025   0.00010   2.22252
   D66        0.05557   0.00001   0.00039  -0.00009   0.00029   0.05586
   D67        0.07849   0.00000   0.00026  -0.00016   0.00011   0.07860
   D68       -2.02715  -0.00001   0.00030  -0.00024   0.00006  -2.02709
   D69        2.08919   0.00000   0.00034  -0.00008   0.00025   2.08944
   D70        2.18144   0.00000   0.00031  -0.00023   0.00009   2.18153
   D71        0.07580  -0.00001   0.00035  -0.00031   0.00004   0.07584
   D72       -2.09105   0.00000   0.00039  -0.00015   0.00023  -2.09081
   D73        3.08740   0.00000   0.00052  -0.00015   0.00037   3.08776
   D74        0.99650   0.00000   0.00048  -0.00008   0.00041   0.99691
   D75       -1.10656  -0.00001   0.00042  -0.00011   0.00031  -1.10625
   D76       -1.10113   0.00000   0.00048  -0.00006   0.00043  -1.10070
   D77        3.09116   0.00001   0.00045   0.00002   0.00046   3.09163
   D78        0.98810   0.00000   0.00038  -0.00001   0.00037   0.98847
   D79        1.07547   0.00000   0.00051  -0.00011   0.00040   1.07587
   D80       -1.01542   0.00001   0.00048  -0.00004   0.00044  -1.01498
   D81       -3.11849   0.00000   0.00041  -0.00007   0.00034  -3.11814
   D82       -0.00803   0.00000   0.00001  -0.00011  -0.00011  -0.00813
   D83       -3.14152   0.00000  -0.00001  -0.00004  -0.00004  -3.14157
   D84        3.12918   0.00000   0.00000  -0.00003  -0.00003   3.12915
   D85       -0.00432   0.00000  -0.00001   0.00004   0.00003  -0.00428
   D86        0.01780   0.00000  -0.00014   0.00003  -0.00011   0.01769
   D87       -3.12525   0.00000  -0.00006   0.00001  -0.00005  -3.12530
   D88       -3.13374   0.00000  -0.00012  -0.00007  -0.00019  -3.13393
   D89        0.00639   0.00000  -0.00005  -0.00008  -0.00013   0.00626
         Item               Value     Threshold  Converged?
 Maximum Force            0.000035     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.003608     0.001800     NO 
 RMS     Displacement     0.000678     0.001200     YES
 Predicted change in Energy=-4.922712D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.160889    0.222464    1.364528
      2          8           0        1.815664   -2.847254    0.324820
      3          8           0        3.944507   -1.795143   -0.612922
      4          8           0        4.089105    1.720563   -1.311989
      5          8           0       -4.334856    1.669149   -0.650446
      6          7           0       -0.066803    0.185564    0.602374
      7          7           0       -1.406184    2.047480    0.356643
      8          7           0       -1.749307   -1.565902   -0.106893
      9          7           0       -3.883075   -0.576530   -0.702138
     10          6           0        1.606729   -1.553357   -0.175363
     11          6           0        1.075635   -0.625324    0.971567
     12          6           0        2.893151   -0.851325   -0.665318
     13          6           0        3.143207    0.305672    0.322772
     14          6           0        3.050633    1.676764   -0.347212
     15          6           0       -1.309211   -0.270391    0.154948
     16          6           0       -0.190099    1.591073    0.714319
     17          6           0       -2.128042    0.909118    0.001803
     18          6           0       -3.502797    0.771815   -0.458081
     19          6           0       -3.006070   -1.632375   -0.514577
     20          1           0        0.862117   -1.680911   -1.006457
     21          1           0        0.811369   -1.231871    1.889743
     22          1           0        2.767676   -0.461064   -1.710357
     23          1           0        4.135685    0.192395    0.839368
     24          1           0        3.187796    2.483109    0.421237
     25          1           0        2.052824    1.808933   -0.845503
     26          1           0        2.650151   -2.854949    0.814835
     27          1           0        4.709576   -1.380596   -1.032546
     28          1           0        0.646630    2.201679    1.075779
     29          1           0        4.093069    2.615623   -1.671659
     30          1           0       -3.404447   -2.648093   -0.732123
     31          1           0       -4.812919   -0.752518   -1.010854
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.259346   0.000000
     3  O    3.341008   2.553090   0.000000
     4  O    3.622991   5.358417   3.587449   0.000000
     5  O    6.953252   7.692719   8.974997   8.450053   0.000000
     6  N    2.354751   3.580322   4.635812   4.826239   4.689015
     7  N    4.131649   5.860011   6.658506   5.752340   3.120013
     8  N    4.544553   3.812776   5.720851   6.807361   4.176848
     9  N    6.437313   6.219844   7.922374   8.318907   2.291256
    10  C    2.414932   1.402856   2.390633   4.262941   6.775889
    11  C    1.432110   2.429587   3.479871   4.449586   6.096634
    12  C    2.410291   2.474891   1.413820   2.909140   7.654873
    13  C    1.434269   3.421011   2.435370   2.359891   7.663396
    14  C    2.415923   4.737458   3.594961   1.418145   7.391716
    15  C    3.707773   4.053877   5.524133   5.937813   3.683070
    16  C    2.796964   4.886056   5.506632   4.736484   4.364366
    17  C    4.552301   5.455959   6.675834   6.406045   2.423448
    18  C    5.975033   6.480479   7.878805   7.698458   1.238763
    19  C    5.802493   5.042780   6.953177   7.887938   3.561488
    20  H    3.306238   2.010449   3.109509   4.698599   6.193397
    21  H    2.052352   2.463139   4.049341   5.450827   6.430561
    22  H    3.207852   3.277526   2.090230   2.581544   7.490473
    23  H    2.043652   3.858331   2.469008   2.639282   8.726420
    24  H    2.656097   5.504981   4.466042   2.097119   7.642076
    25  H    2.722645   4.806868   4.076999   2.090899   6.392186
    26  H    3.164176   0.967752   2.199326   5.246835   8.450138
    27  H    3.848580   3.516853   0.966056   3.174943   9.552418
    28  H    2.508714   5.236631   5.449980   4.217054   5.298928
    29  H    4.321916   6.246240   4.538485   0.964629   8.542166
    30  H    6.603711   5.329760   7.399247   8.693372   4.417115
    31  H    7.431488   7.078845   8.828245   9.244070   2.494576
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.306741   0.000000
     8  N    2.530121   3.659115   0.000000
     9  N    4.104446   3.760510   2.426136   0.000000
    10  C    2.535632   4.725114   3.356758   5.600860   0.000000
    11  C    1.448796   3.698843   3.166712   5.233783   1.568041
    12  C    3.382825   5.285050   4.730209   6.781896   1.545247
    13  C    3.224402   4.871550   5.255863   7.155233   2.462700
    14  C    3.583825   4.527258   5.797591   7.299289   3.542326
    15  C    1.397019   2.328650   1.393051   2.730036   3.202782
    16  C    1.415340   1.347257   3.615523   4.510313   3.729285
    17  C    2.265596   1.393864   2.506188   2.404750   4.477018
    18  C    3.643392   2.585900   2.943294   1.422045   5.620819
    19  C    3.632048   4.106092   1.322905   1.385326   4.625929
    20  H    2.633431   4.572103   2.764413   4.881507   1.123136
    21  H    2.106568   4.245242   3.264229   5.402326   2.236206
    22  H    3.714987   5.290216   4.918832   6.727729   2.212942
    23  H    4.209170   5.864015   6.214511   8.201707   3.236193
    24  H    3.987974   4.615041   6.406902   7.785922   4.375930
    25  H    3.037185   3.669714   5.137242   6.398898   3.457323
    26  H    4.083100   6.379468   4.676159   7.083463   1.939939
    27  H    5.285794   7.147312   6.527507   8.636512   3.223704
    28  H    2.190392   2.180592   4.618863   5.603362   4.072768
    29  H    5.327377   5.888852   7.353026   8.645732   5.079486
    30  H    4.577156   5.217937   2.074015   2.126348   5.159487
    31  H    5.099815   4.616912   3.296127   0.995432   6.523132
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.456386   0.000000
    13  C    2.358504   1.541911   0.000000
    14  C    3.307477   2.552885   1.528836   0.000000
    15  C    2.545651   4.320898   4.492665   4.801231   0.000000
    16  C    2.565283   4.168349   3.593953   3.411237   2.242846
    17  C    3.682188   5.362517   5.315377   5.246882   1.444016
    18  C    4.995792   6.601944   6.707934   6.616545   2.504759
    19  C    4.459046   5.952610   6.501598   6.903772   2.276531
    20  H    2.252206   2.220290   3.304048   4.061796   2.837797
    21  H    1.131717   3.317675   3.202641   4.298655   2.903587
    22  H    3.175327   1.122566   2.205112   2.551183   4.487397
    23  H    3.170180   2.212989   1.124596   2.188300   5.507222
    24  H    3.798216   3.519356   2.180119   1.122284   5.279749
    25  H    3.190964   2.795637   2.193990   1.123114   4.077717
    26  H    2.734025   2.502880   3.236472   4.695440   4.774090
    27  H    4.218107   1.927274   2.670935   3.545309   6.234460
    28  H    2.861268   4.171223   3.224090   2.842476   3.283957
    29  H    5.157062   3.804241   3.196226   1.929323   6.391416
    30  H    5.202431   6.549242   7.260117   7.779499   3.290953
    31  H    6.214599   7.714445   8.136231   8.256953   3.723910
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.174481   0.000000
    18  C    3.608278   1.456123   0.000000
    19  C    4.453144   2.738023   2.455619   0.000000
    20  H    3.843710   4.082388   5.036770   3.899636   0.000000
    21  H    3.217697   4.097352   5.304626   4.529238   2.931243
    22  H    4.340364   5.364415   6.512067   6.011489   2.369528
    23  H    4.548005   6.359991   7.769524   7.494505   4.199118
    24  H    3.505967   5.559812   6.961735   7.495127   4.978570
    25  H    2.740660   4.359730   5.664859   6.127359   3.690895
    26  H    5.276764   6.136804   7.254826   5.937580   2.809366
    27  H    5.990757   7.284620   8.509168   7.737110   3.859250
    28  H    1.097091   3.243909   4.649191   5.529143   4.410969
    29  H    5.008804   6.664447   7.910092   8.353567   5.416802
    30  H    5.513143   3.849884   3.432280   1.112525   4.383408
    31  H    5.462518   3.315881   2.084603   2.070058   5.750474
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.169174   0.000000
    23  H    3.766019   2.966404   0.000000
    24  H    4.648118   3.659009   2.514100   0.000000
    25  H    4.274258   2.532168   3.128945   1.829564   0.000000
    26  H    2.677860   3.481536   3.390238   5.379484   4.986514
    27  H    4.874209   2.252985   2.511516   4.399717   4.155287
    28  H    3.532555   4.399044   4.033189   2.639158   2.413080
    29  H    6.185172   3.350248   3.489857   2.284139   2.344329
    30  H    5.162651   6.620811   8.209235   8.433098   7.046967
    31  H    6.346326   7.618377   9.186603   8.748234   7.329857
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.134926   0.000000
    28  H    5.445335   5.812508   0.000000
    29  H    6.179953   4.093691   4.426929   0.000000
    30  H    6.252522   8.217917   6.572672   9.208809   0.000000
    31  H    7.965599   9.543210   6.548892   9.544509   2.377958
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.878194   -0.379002    1.408642
      2          8           0       -1.736599    2.685107    0.306586
      3          8           0       -3.770746    1.464147   -0.636691
      4          8           0       -3.654205   -2.066761   -1.260312
      5          8           0        4.733767   -1.399591   -0.485583
      6          7           0        0.352499   -0.198943    0.676221
      7          7           0        1.824543   -1.965106    0.489656
      8          7           0        1.916638    1.653064   -0.048383
      9          7           0        4.124161    0.806482   -0.592699
     10          6           0       -1.428576    1.399268   -0.162185
     11          6           0       -0.850201    0.535771    1.011957
     12          6           0       -2.654221    0.596992   -0.654055
     13          6           0       -2.836228   -0.553985    0.355704
     14          6           0       -2.636197   -1.928674   -0.282699
     15          6           0        1.565937    0.335177    0.235827
     16          6           0        0.573792   -1.589394    0.820660
     17          6           0        2.468850   -0.785741    0.119759
     18          6           0        3.837147   -0.560191   -0.324294
     19          6           0        3.171507    1.800641   -0.440303
     20          1           0       -0.682442    1.562292   -0.985677
     21          1           0       -0.643687    1.178735    1.920104
     22          1           0       -2.485498    0.194913   -1.688473
     23          1           0       -3.841952   -0.501144    0.856147
     24          1           0       -2.727241   -2.726502    0.501331
     25          1           0       -1.624089   -1.999592   -0.764355
     26          1           0       -2.576836    2.643395    0.784922
     27          1           0       -4.497940    0.987290   -1.057476
     28          1           0       -0.222737   -2.250541    1.184027
     29          1           0       -3.589025   -2.967145   -1.600267
     30          1           0        3.499840    2.837458   -0.674657
     31          1           0        5.043687    1.041976   -0.892533
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7284495      0.2311925      0.1932763
 Standard basis: VSTO-6G (5D, 7F)
 There are    88 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    88 basis functions,   528 primitive gaussians,    88 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       866.6688945815 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    88 RedAO= F  NBF=    88
 NBsUse=    88 1.00D-04 NBFU=    88
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=918004.
 SCF Done:  E(RAM1) = -0.211412199828     A.U. after    9 cycles
             Convg  =    0.5759D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000012423   -0.000004007   -0.000003899
      2        8          -0.000003435   -0.000010858   -0.000005274
      3        8          -0.000013177    0.000000424    0.000005746
      4        8           0.000001055   -0.000002198    0.000003857
      5        8           0.000002632   -0.000007002    0.000002243
      6        7          -0.000002540   -0.000021976   -0.000012412
      7        7           0.000013608   -0.000001987    0.000001461
      8        7           0.000008203    0.000002528    0.000000263
      9        7           0.000011529   -0.000011877    0.000001681
     10        6          -0.000007439    0.000024235    0.000000514
     11        6           0.000008424   -0.000000546   -0.000007955
     12        6           0.000009407   -0.000002026   -0.000004482
     13        6          -0.000012435   -0.000019650    0.000006825
     14        6          -0.000012320    0.000010668   -0.000003528
     15        6           0.000000001    0.000006781    0.000002320
     16        6          -0.000016211    0.000027564   -0.000000075
     17        6          -0.000004082   -0.000013988    0.000003180
     18        6          -0.000001929    0.000018865   -0.000005134
     19        6          -0.000012827    0.000000596    0.000006137
     20        1           0.000009041   -0.000004872    0.000008155
     21        1          -0.000001926   -0.000000694    0.000005623
     22        1          -0.000001636   -0.000007128    0.000002576
     23        1           0.000001461    0.000005714    0.000002235
     24        1           0.000004115   -0.000001437   -0.000004677
     25        1           0.000008244    0.000004292   -0.000000005
     26        1           0.000003498    0.000003771   -0.000000529
     27        1           0.000001550    0.000005645   -0.000002877
     28        1          -0.000000451   -0.000005523    0.000000443
     29        1          -0.000002019   -0.000000032    0.000002235
     30        1           0.000001413    0.000002271   -0.000002937
     31        1          -0.000004175    0.000002447   -0.000001708
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000027564 RMS     0.000008061

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000016084 RMS     0.000003725
 Search for a local minimum.
 Step number  39 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   28   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39
 DE= -5.57D-08 DEPred=-4.92D-08 R= 1.13D+00
 Trust test= 1.13D+00 RLast= 4.19D-03 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00076   0.00122   0.00137   0.00237   0.00275
     Eigenvalues ---    0.00525   0.00873   0.01290   0.01619   0.01685
     Eigenvalues ---    0.01999   0.02043   0.02263   0.02375   0.02436
     Eigenvalues ---    0.02502   0.03319   0.03416   0.04088   0.04411
     Eigenvalues ---    0.04541   0.05189   0.05406   0.05731   0.06022
     Eigenvalues ---    0.06130   0.06299   0.06493   0.07139   0.07473
     Eigenvalues ---    0.07741   0.08419   0.11013   0.11593   0.13107
     Eigenvalues ---    0.14013   0.15109   0.15911   0.15993   0.16592
     Eigenvalues ---    0.17411   0.18182   0.18404   0.18973   0.21323
     Eigenvalues ---    0.22239   0.23417   0.24042   0.24443   0.24629
     Eigenvalues ---    0.24791   0.25453   0.26645   0.26894   0.28098
     Eigenvalues ---    0.31757   0.33555   0.33722   0.34153   0.34241
     Eigenvalues ---    0.34543   0.34767   0.34891   0.35685   0.36075
     Eigenvalues ---    0.37748   0.39138   0.39401   0.41602   0.42862
     Eigenvalues ---    0.43107   0.44322   0.45277   0.46988   0.47663
     Eigenvalues ---    0.50170   0.52396   0.52798   0.52922   0.53168
     Eigenvalues ---    0.54479   0.58637   0.59219   0.62079   0.63793
     Eigenvalues ---    0.85420   0.984731000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    39   38   37   36   35
 RFO step:  Lambda= 0.00000000D+00.
 DIIS coeffs:      1.01679      0.13455     -0.23341      0.08090      0.00117
 Iteration  1 RMS(Cart)=  0.00013773 RMS(Int)=  0.00000001
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70629   0.00000  -0.00001   0.00001   0.00000   2.70630
    R2        2.71038  -0.00001  -0.00002  -0.00001  -0.00003   2.71035
    R3        2.65101   0.00000   0.00001   0.00001   0.00002   2.65104
    R4        1.82879   0.00000   0.00000   0.00000   0.00000   1.82879
    R5        2.67173  -0.00001  -0.00002   0.00000  -0.00002   2.67171
    R6        1.82558   0.00000   0.00000   0.00001   0.00001   1.82559
    R7        2.67991   0.00000   0.00000   0.00000   0.00000   2.67990
    R8        1.82288   0.00000   0.00000   0.00000   0.00000   1.82288
    R9        2.34092  -0.00001   0.00000  -0.00001  -0.00001   2.34092
   R10        2.73783   0.00000   0.00001   0.00000   0.00001   2.73784
   R11        2.63998  -0.00001   0.00000  -0.00001  -0.00001   2.63998
   R12        2.67461   0.00002   0.00000   0.00003   0.00003   2.67463
   R13        2.54595  -0.00001   0.00000  -0.00002  -0.00002   2.54593
   R14        2.63402   0.00000   0.00000   0.00001   0.00001   2.63403
   R15        2.63249   0.00000  -0.00001   0.00000  -0.00001   2.63248
   R16        2.49993   0.00001   0.00000   0.00000   0.00001   2.49994
   R17        2.68728   0.00000   0.00000   0.00001   0.00001   2.68729
   R18        2.61789  -0.00001   0.00000  -0.00001  -0.00001   2.61787
   R19        1.88109   0.00000   0.00001   0.00000   0.00001   1.88110
   R20        2.96317  -0.00001  -0.00001  -0.00002  -0.00003   2.96314
   R21        2.92009  -0.00001   0.00000  -0.00001   0.00000   2.92009
   R22        2.12242  -0.00001  -0.00002  -0.00001  -0.00002   2.12239
   R23        2.13864   0.00001   0.00001   0.00001   0.00001   2.13865
   R24        2.91379   0.00000  -0.00001   0.00000  -0.00001   2.91378
   R25        2.12134   0.00000  -0.00001   0.00000  -0.00001   2.12133
   R26        2.88908   0.00001   0.00002   0.00002   0.00004   2.88912
   R27        2.12518   0.00000  -0.00001   0.00002   0.00001   2.12519
   R28        2.12081   0.00000   0.00001  -0.00002  -0.00001   2.12080
   R29        2.12238  -0.00001  -0.00003  -0.00001  -0.00003   2.12234
   R30        2.72879   0.00000   0.00000   0.00000  -0.00001   2.72879
   R31        2.07320   0.00000   0.00000   0.00000  -0.00001   2.07319
   R32        2.75167   0.00000   0.00000  -0.00001  -0.00001   2.75167
   R33        2.10237   0.00000   0.00000   0.00000  -0.00001   2.10236
    A1        1.93270   0.00000   0.00000   0.00000   0.00000   1.93270
    A2        1.89262  -0.00001  -0.00001  -0.00001  -0.00002   1.89260
    A3        1.86122  -0.00001  -0.00001  -0.00002  -0.00004   1.86118
    A4        1.86014  -0.00001  -0.00003   0.00001  -0.00002   1.86012
    A5        2.21457   0.00000  -0.00003   0.00002  -0.00001   2.21455
    A6        2.21974   0.00000   0.00003  -0.00002   0.00001   2.21975
    A7        1.84623   0.00000   0.00000  -0.00001  -0.00001   1.84623
    A8        1.83214   0.00000   0.00000   0.00000   0.00000   1.83214
    A9        1.98754   0.00000   0.00000   0.00000  -0.00001   1.98753
   A10        2.12956   0.00000   0.00001   0.00001   0.00001   2.12957
   A11        2.06083   0.00000  -0.00001  -0.00001  -0.00003   2.06080
   A12        2.09278   0.00000   0.00000   0.00001   0.00001   2.09279
   A13        1.91296   0.00000   0.00002   0.00000   0.00002   1.91298
   A14        1.99116   0.00000  -0.00003   0.00001  -0.00002   1.99114
   A15        1.83157   0.00000  -0.00002  -0.00002  -0.00004   1.83153
   A16        1.81832   0.00000   0.00001   0.00000   0.00001   1.81833
   A17        1.96483   0.00000   0.00001   0.00001   0.00002   1.96485
   A18        1.94862   0.00000   0.00001   0.00000   0.00001   1.94863
   A19        1.91362   0.00000   0.00001   0.00001   0.00003   1.91365
   A20        1.86962   0.00000   0.00001  -0.00002   0.00000   1.86962
   A21        1.84586   0.00000   0.00000  -0.00001  -0.00001   1.84585
   A22        1.99538   0.00000  -0.00001  -0.00001  -0.00002   1.99536
   A23        1.89925   0.00000  -0.00002   0.00001  -0.00001   1.89924
   A24        1.93405   0.00000   0.00001   0.00001   0.00002   1.93407
   A25        1.87972   0.00000  -0.00001   0.00001   0.00000   1.87972
   A26        1.93539   0.00000  -0.00002   0.00001  -0.00001   1.93539
   A27        1.92805   0.00000   0.00002  -0.00003   0.00000   1.92804
   A28        1.84702   0.00000   0.00000  -0.00001  -0.00001   1.84701
   A29        1.93913   0.00000   0.00001  -0.00002  -0.00002   1.93912
   A30        1.93246   0.00000   0.00000   0.00004   0.00004   1.93250
   A31        1.88688   0.00000   0.00001   0.00000   0.00001   1.88689
   A32        1.90589   0.00000   0.00001   0.00002   0.00004   1.90593
   A33        1.83893   0.00000   0.00000   0.00000   0.00000   1.83893
   A34        1.96308   0.00000  -0.00001   0.00002   0.00001   1.96308
   A35        1.94111   0.00000   0.00002   0.00001   0.00003   1.94114
   A36        1.92312  -0.00001  -0.00004  -0.00004  -0.00008   1.92304
   A37        1.85614  -0.00001  -0.00003   0.00000  -0.00004   1.85611
   A38        1.93278   0.00000   0.00001  -0.00004  -0.00004   1.93275
   A39        1.92315   0.00000  -0.00001  -0.00001  -0.00002   1.92313
   A40        1.91441   0.00000  -0.00003   0.00001  -0.00002   1.91438
   A41        1.93239   0.00001   0.00004   0.00004   0.00008   1.93247
   A42        1.90479   0.00000   0.00003   0.00000   0.00003   1.90481
   A43        2.27140   0.00000  -0.00001   0.00000  -0.00001   2.27139
   A44        1.84592   0.00000   0.00000   0.00001   0.00001   1.84593
   A45        2.16585   0.00000   0.00001   0.00000   0.00001   2.16586
   A46        1.97583   0.00000   0.00000   0.00000   0.00000   1.97583
   A47        2.10868   0.00000   0.00000  -0.00003  -0.00003   2.10865
   A48        2.19857   0.00000   0.00000   0.00003   0.00003   2.19860
   A49        1.92456   0.00000   0.00000   0.00000   0.00000   1.92456
   A50        2.27359   0.00000   0.00000  -0.00001  -0.00001   2.27358
   A51        2.08500   0.00000   0.00000   0.00001   0.00001   2.08500
   A52        2.07210   0.00000   0.00000  -0.00001   0.00000   2.07209
   A53        2.23304   0.00000   0.00000   0.00002   0.00002   2.23307
   A54        1.97804   0.00000   0.00000  -0.00001  -0.00002   1.97803
   A55        2.22036   0.00000  -0.00001   0.00000   0.00000   2.22036
   A56        2.03344   0.00000   0.00001   0.00000   0.00000   2.03345
   A57        2.02938   0.00000   0.00000   0.00000   0.00000   2.02938
    D1       -1.80393   0.00000  -0.00006   0.00007   0.00001  -1.80392
    D2        0.37048   0.00000  -0.00006   0.00006   0.00000   0.37048
    D3        2.43426   0.00000  -0.00005   0.00006   0.00002   2.43428
    D4       -0.28518   0.00000  -0.00003   0.00001  -0.00003  -0.28520
    D5        1.85582   0.00000  -0.00003   0.00004   0.00001   1.85583
    D6       -2.36204   0.00000  -0.00006   0.00000  -0.00006  -2.36210
    D7       -1.36831   0.00000   0.00013  -0.00013   0.00000  -1.36831
    D8        0.66265   0.00000   0.00014  -0.00012   0.00002   0.66267
    D9        2.80092   0.00000   0.00013  -0.00013  -0.00001   2.80091
   D10        3.01037   0.00000  -0.00029   0.00032   0.00002   3.01039
   D11       -1.25950   0.00000  -0.00032   0.00032   0.00000  -1.25949
   D12        0.88973   0.00000  -0.00031   0.00035   0.00005   0.88977
   D13       -3.04043   0.00000   0.00004   0.00015   0.00019  -3.04025
   D14       -0.96156   0.00000  -0.00001   0.00013   0.00012  -0.96144
   D15        1.14758   0.00000   0.00002   0.00010   0.00012   1.14770
   D16        3.13228   0.00000   0.00018   0.00001   0.00019   3.13247
   D17        1.03280   0.00000   0.00016   0.00003   0.00019   1.03298
   D18       -1.13969   0.00000   0.00017   0.00001   0.00019  -1.13950
   D19       -0.09863   0.00000   0.00008  -0.00006   0.00002  -0.09861
   D20       -2.19812   0.00000   0.00006  -0.00004   0.00002  -2.19810
   D21        1.91259   0.00000   0.00007  -0.00006   0.00001   1.91260
   D22       -0.05714   0.00000  -0.00007  -0.00004  -0.00011  -0.05725
   D23        3.07978   0.00000  -0.00005  -0.00005  -0.00011   3.07967
   D24       -3.12481   0.00000   0.00001   0.00002   0.00003  -3.12479
   D25        0.01211   0.00000   0.00003   0.00001   0.00003   0.01214
   D26       -3.08040   0.00000   0.00005   0.00005   0.00010  -3.08030
   D27        0.04664   0.00000   0.00007   0.00002   0.00010   0.04674
   D28       -0.01302   0.00000  -0.00003  -0.00001  -0.00004  -0.01306
   D29        3.11402   0.00000  -0.00001  -0.00003  -0.00005   3.11398
   D30        0.00780   0.00000   0.00003   0.00001   0.00004   0.00784
   D31       -3.11835   0.00000   0.00000   0.00004   0.00004  -3.11831
   D32        0.00036   0.00000  -0.00001   0.00000  -0.00001   0.00035
   D33        3.13264   0.00000   0.00000   0.00002   0.00003   3.13267
   D34        3.13460   0.00000   0.00002  -0.00003   0.00000   3.13459
   D35       -0.00157   0.00000   0.00000  -0.00001  -0.00001  -0.00158
   D36        0.00536   0.00000   0.00002   0.00005   0.00007   0.00543
   D37       -3.13704   0.00000  -0.00003  -0.00005  -0.00008  -3.13711
   D38        3.13722   0.00000   0.00004   0.00002   0.00006   3.13728
   D39       -0.00311   0.00000   0.00004  -0.00002   0.00001  -0.00310
   D40       -0.01178   0.00000   0.00003   0.00003   0.00006  -0.01172
   D41        3.13108   0.00000   0.00003  -0.00001   0.00001   3.13109
   D42       -0.00306   0.00000  -0.00005  -0.00003  -0.00007  -0.00314
   D43        3.13933   0.00000   0.00001   0.00006   0.00007   3.13941
   D44       -3.13712   0.00000  -0.00004  -0.00004  -0.00008  -3.13719
   D45        0.00528   0.00000   0.00002   0.00005   0.00007   0.00535
   D46        1.83665   0.00000   0.00011  -0.00009   0.00002   1.83667
   D47       -2.32271   0.00000   0.00013  -0.00009   0.00004  -2.32267
   D48       -0.16886   0.00000   0.00010  -0.00007   0.00003  -0.16883
   D49       -0.30082   0.00000   0.00013  -0.00010   0.00003  -0.30080
   D50        1.82301   0.00000   0.00015  -0.00010   0.00005   1.82305
   D51       -2.30633   0.00000   0.00012  -0.00009   0.00003  -2.30630
   D52       -2.41513   0.00000   0.00010  -0.00011   0.00000  -2.41513
   D53       -0.29130   0.00000   0.00013  -0.00011   0.00002  -0.29128
   D54        1.86255   0.00000   0.00009  -0.00009   0.00000   1.86255
   D55        0.11720   0.00000  -0.00019   0.00011  -0.00008   0.11712
   D56       -1.95369   0.00000  -0.00016   0.00010  -0.00006  -1.95376
   D57        2.23092  -0.00001  -0.00017   0.00007  -0.00010   2.23082
   D58        2.20242   0.00000  -0.00018   0.00012  -0.00005   2.20237
   D59        0.13153   0.00000  -0.00014   0.00011  -0.00004   0.13149
   D60       -1.96704   0.00000  -0.00015   0.00008  -0.00007  -1.96711
   D61       -1.95569   0.00000  -0.00016   0.00014  -0.00002  -1.95571
   D62        2.25661   0.00000  -0.00012   0.00012  -0.00001   2.25660
   D63        0.15803   0.00000  -0.00013   0.00009  -0.00004   0.15799
   D64       -1.95498   0.00000   0.00014  -0.00009   0.00006  -1.95492
   D65        2.22252   0.00000   0.00013  -0.00013   0.00000   2.22251
   D66        0.05586   0.00000   0.00016  -0.00009   0.00007   0.05594
   D67        0.07860   0.00000   0.00012  -0.00007   0.00004   0.07864
   D68       -2.02709   0.00000   0.00010  -0.00011  -0.00002  -2.02711
   D69        2.08944   0.00000   0.00013  -0.00007   0.00006   2.08950
   D70        2.18153   0.00000   0.00012  -0.00009   0.00004   2.18157
   D71        0.07584   0.00000   0.00011  -0.00013  -0.00002   0.07582
   D72       -2.09081   0.00000   0.00014  -0.00009   0.00005  -2.09076
   D73        3.08776   0.00000   0.00013  -0.00013  -0.00001   3.08776
   D74        0.99691   0.00000   0.00015  -0.00008   0.00007   0.99698
   D75       -1.10625   0.00000   0.00012  -0.00012   0.00000  -1.10625
   D76       -1.10070   0.00000   0.00014  -0.00011   0.00003  -1.10067
   D77        3.09163   0.00000   0.00017  -0.00006   0.00011   3.09174
   D78        0.98847   0.00000   0.00013  -0.00009   0.00004   0.98851
   D79        1.07587   0.00000   0.00014  -0.00012   0.00002   1.07589
   D80       -1.01498   0.00000   0.00016  -0.00007   0.00010  -1.01489
   D81       -3.11814   0.00000   0.00013  -0.00010   0.00003  -3.11812
   D82       -0.00813   0.00000  -0.00001   0.00000  -0.00001  -0.00815
   D83       -3.14157   0.00000  -0.00002  -0.00002  -0.00005   3.14157
   D84        3.12915   0.00000   0.00000  -0.00001  -0.00001   3.12914
   D85       -0.00428   0.00000  -0.00001  -0.00004  -0.00004  -0.00433
   D86        0.01769   0.00000  -0.00003  -0.00003  -0.00006   0.01764
   D87       -3.12530   0.00000  -0.00003   0.00002   0.00000  -3.12531
   D88       -3.13393   0.00000  -0.00002   0.00000  -0.00002  -3.13395
   D89        0.00626   0.00000  -0.00001   0.00005   0.00004   0.00630
         Item               Value     Threshold  Converged?
 Maximum Force            0.000016     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000698     0.001800     YES
 RMS     Displacement     0.000138     0.001200     YES
 Predicted change in Energy=-6.365779D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,11)                 1.4321         -DE/DX =    0.0                 !
 ! R2    R(1,13)                 1.4343         -DE/DX =    0.0                 !
 ! R3    R(2,10)                 1.4029         -DE/DX =    0.0                 !
 ! R4    R(2,26)                 0.9678         -DE/DX =    0.0                 !
 ! R5    R(3,12)                 1.4138         -DE/DX =    0.0                 !
 ! R6    R(3,27)                 0.9661         -DE/DX =    0.0                 !
 ! R7    R(4,14)                 1.4181         -DE/DX =    0.0                 !
 ! R8    R(4,29)                 0.9646         -DE/DX =    0.0                 !
 ! R9    R(5,18)                 1.2388         -DE/DX =    0.0                 !
 ! R10   R(6,11)                 1.4488         -DE/DX =    0.0                 !
 ! R11   R(6,15)                 1.397          -DE/DX =    0.0                 !
 ! R12   R(6,16)                 1.4153         -DE/DX =    0.0                 !
 ! R13   R(7,16)                 1.3473         -DE/DX =    0.0                 !
 ! R14   R(7,17)                 1.3939         -DE/DX =    0.0                 !
 ! R15   R(8,15)                 1.3931         -DE/DX =    0.0                 !
 ! R16   R(8,19)                 1.3229         -DE/DX =    0.0                 !
 ! R17   R(9,18)                 1.422          -DE/DX =    0.0                 !
 ! R18   R(9,19)                 1.3853         -DE/DX =    0.0                 !
 ! R19   R(9,31)                 0.9954         -DE/DX =    0.0                 !
 ! R20   R(10,11)                1.568          -DE/DX =    0.0                 !
 ! R21   R(10,12)                1.5452         -DE/DX =    0.0                 !
 ! R22   R(10,20)                1.1231         -DE/DX =    0.0                 !
 ! R23   R(11,21)                1.1317         -DE/DX =    0.0                 !
 ! R24   R(12,13)                1.5419         -DE/DX =    0.0                 !
 ! R25   R(12,22)                1.1226         -DE/DX =    0.0                 !
 ! R26   R(13,14)                1.5288         -DE/DX =    0.0                 !
 ! R27   R(13,23)                1.1246         -DE/DX =    0.0                 !
 ! R28   R(14,24)                1.1223         -DE/DX =    0.0                 !
 ! R29   R(14,25)                1.1231         -DE/DX =    0.0                 !
 ! R30   R(15,17)                1.444          -DE/DX =    0.0                 !
 ! R31   R(16,28)                1.0971         -DE/DX =    0.0                 !
 ! R32   R(17,18)                1.4561         -DE/DX =    0.0                 !
 ! R33   R(19,30)                1.1125         -DE/DX =    0.0                 !
 ! A1    A(11,1,13)            110.7355         -DE/DX =    0.0                 !
 ! A2    A(10,2,26)            108.439          -DE/DX =    0.0                 !
 ! A3    A(12,3,27)            106.6401         -DE/DX =    0.0                 !
 ! A4    A(14,4,29)            106.5783         -DE/DX =    0.0                 !
 ! A5    A(11,6,15)            126.8853         -DE/DX =    0.0                 !
 ! A6    A(11,6,16)            127.182          -DE/DX =    0.0                 !
 ! A7    A(15,6,16)            105.7815         -DE/DX =    0.0                 !
 ! A8    A(16,7,17)            104.9737         -DE/DX =    0.0                 !
 ! A9    A(15,8,19)            113.8775         -DE/DX =    0.0                 !
 ! A10   A(18,9,19)            122.0145         -DE/DX =    0.0                 !
 ! A11   A(18,9,31)            118.0769         -DE/DX =    0.0                 !
 ! A12   A(19,9,31)            119.9072         -DE/DX =    0.0                 !
 ! A13   A(2,10,11)            109.6045         -DE/DX =    0.0                 !
 ! A14   A(2,10,12)            114.0851         -DE/DX =    0.0                 !
 ! A15   A(2,10,20)            104.9412         -DE/DX =    0.0                 !
 ! A16   A(11,10,12)           104.182          -DE/DX =    0.0                 !
 ! A17   A(11,10,20)           112.5764         -DE/DX =    0.0                 !
 ! A18   A(12,10,20)           111.6478         -DE/DX =    0.0                 !
 ! A19   A(1,11,6)             109.6424         -DE/DX =    0.0                 !
 ! A20   A(1,11,10)            107.1215         -DE/DX =    0.0                 !
 ! A21   A(1,11,21)            105.7602         -DE/DX =    0.0                 !
 ! A22   A(6,11,10)            114.3268         -DE/DX =    0.0                 !
 ! A23   A(6,11,21)            108.8193         -DE/DX =    0.0                 !
 ! A24   A(10,11,21)           110.8129         -DE/DX =    0.0                 !
 ! A25   A(3,12,10)            107.7001         -DE/DX =    0.0                 !
 ! A26   A(3,12,13)            110.8899         -DE/DX =    0.0                 !
 ! A27   A(3,12,22)            110.4689         -DE/DX =    0.0                 !
 ! A28   A(10,12,13)           105.8266         -DE/DX =    0.0                 !
 ! A29   A(10,12,22)           111.1042         -DE/DX =    0.0                 !
 ! A30   A(13,12,22)           110.7215         -DE/DX =    0.0                 !
 ! A31   A(1,13,12)            108.1103         -DE/DX =    0.0                 !
 ! A32   A(1,13,14)            109.1995         -DE/DX =    0.0                 !
 ! A33   A(1,13,23)            105.3632         -DE/DX =    0.0                 !
 ! A34   A(12,13,14)           112.4759         -DE/DX =    0.0                 !
 ! A35   A(12,13,23)           111.2174         -DE/DX =    0.0                 !
 ! A36   A(14,13,23)           110.1866         -DE/DX =    0.0                 !
 ! A37   A(4,14,13)            106.3492         -DE/DX =    0.0                 !
 ! A38   A(4,14,24)            110.7403         -DE/DX =    0.0                 !
 ! A39   A(4,14,25)            110.1884         -DE/DX =    0.0                 !
 ! A40   A(13,14,24)           109.6874         -DE/DX =    0.0                 !
 ! A41   A(13,14,25)           110.7177         -DE/DX =    0.0                 !
 ! A42   A(24,14,25)           109.1364         -DE/DX =    0.0                 !
 ! A43   A(6,15,8)             130.1419         -DE/DX =    0.0                 !
 ! A44   A(6,15,17)            105.7635         -DE/DX =    0.0                 !
 ! A45   A(8,15,17)            124.0941         -DE/DX =    0.0                 !
 ! A46   A(6,16,7)             113.2066         -DE/DX =    0.0                 !
 ! A47   A(6,16,28)            120.8185         -DE/DX =    0.0                 !
 ! A48   A(7,16,28)            125.9689         -DE/DX =    0.0                 !
 ! A49   A(7,17,15)            110.2693         -DE/DX =    0.0                 !
 ! A50   A(7,17,18)            130.2672         -DE/DX =    0.0                 !
 ! A51   A(15,17,18)           119.4615         -DE/DX =    0.0                 !
 ! A52   A(5,18,9)             118.7223         -DE/DX =    0.0                 !
 ! A53   A(5,18,17)            127.944          -DE/DX =    0.0                 !
 ! A54   A(9,18,17)            113.3336         -DE/DX =    0.0                 !
 ! A55   A(8,19,9)             127.2175         -DE/DX =    0.0                 !
 ! A56   A(8,19,30)            116.5076         -DE/DX =    0.0                 !
 ! A57   A(9,19,30)            116.2748         -DE/DX =    0.0                 !
 ! D1    D(13,1,11,6)         -103.3577         -DE/DX =    0.0                 !
 ! D2    D(13,1,11,10)          21.227          -DE/DX =    0.0                 !
 ! D3    D(13,1,11,21)         139.4728         -DE/DX =    0.0                 !
 ! D4    D(11,1,13,12)         -16.3394         -DE/DX =    0.0                 !
 ! D5    D(11,1,13,14)         106.3305         -DE/DX =    0.0                 !
 ! D6    D(11,1,13,23)        -135.3349         -DE/DX =    0.0                 !
 ! D7    D(26,2,10,11)         -78.3984         -DE/DX =    0.0                 !
 ! D8    D(26,2,10,12)          37.9669         -DE/DX =    0.0                 !
 ! D9    D(26,2,10,20)         160.4807         -DE/DX =    0.0                 !
 ! D10   D(27,3,12,10)         172.4813         -DE/DX =    0.0                 !
 ! D11   D(27,3,12,13)         -72.1638         -DE/DX =    0.0                 !
 ! D12   D(27,3,12,22)          50.9775         -DE/DX =    0.0                 !
 ! D13   D(29,4,14,13)        -174.204          -DE/DX =    0.0                 !
 ! D14   D(29,4,14,24)         -55.0933         -DE/DX =    0.0                 !
 ! D15   D(29,4,14,25)          65.7517         -DE/DX =    0.0                 !
 ! D16   D(15,6,11,1)          179.4665         -DE/DX =    0.0                 !
 ! D17   D(15,6,11,10)          59.1749         -DE/DX =    0.0                 !
 ! D18   D(15,6,11,21)         -65.2992         -DE/DX =    0.0                 !
 ! D19   D(16,6,11,1)           -5.6511         -DE/DX =    0.0                 !
 ! D20   D(16,6,11,10)        -125.9428         -DE/DX =    0.0                 !
 ! D21   D(16,6,11,21)         109.5832         -DE/DX =    0.0                 !
 ! D22   D(11,6,15,8)           -3.274          -DE/DX =    0.0                 !
 ! D23   D(11,6,15,17)         176.4584         -DE/DX =    0.0                 !
 ! D24   D(16,6,15,8)         -179.0387         -DE/DX =    0.0                 !
 ! D25   D(16,6,15,17)           0.6937         -DE/DX =    0.0                 !
 ! D26   D(11,6,16,7)         -176.4939         -DE/DX =    0.0                 !
 ! D27   D(11,6,16,28)           2.6722         -DE/DX =    0.0                 !
 ! D28   D(15,6,16,7)           -0.7458         -DE/DX =    0.0                 !
 ! D29   D(15,6,16,28)         178.4203         -DE/DX =    0.0                 !
 ! D30   D(17,7,16,6)            0.4471         -DE/DX =    0.0                 !
 ! D31   D(17,7,16,28)        -178.6681         -DE/DX =    0.0                 !
 ! D32   D(16,7,17,15)           0.0207         -DE/DX =    0.0                 !
 ! D33   D(16,7,17,18)         179.4871         -DE/DX =    0.0                 !
 ! D34   D(19,8,15,6)          179.5993         -DE/DX =    0.0                 !
 ! D35   D(19,8,15,17)          -0.0898         -DE/DX =    0.0                 !
 ! D36   D(15,8,19,9)            0.3071         -DE/DX =    0.0                 !
 ! D37   D(15,8,19,30)        -179.7389         -DE/DX =    0.0                 !
 ! D38   D(19,9,18,5)          179.7494         -DE/DX =    0.0                 !
 ! D39   D(19,9,18,17)          -0.1782         -DE/DX =    0.0                 !
 ! D40   D(31,9,18,5)           -0.675          -DE/DX =    0.0                 !
 ! D41   D(31,9,18,17)         179.3975         -DE/DX =    0.0                 !
 ! D42   D(18,9,19,8)           -0.1754         -DE/DX =    0.0                 !
 ! D43   D(18,9,19,30)         179.8705         -DE/DX =    0.0                 !
 ! D44   D(31,9,19,8)         -179.7435         -DE/DX =    0.0                 !
 ! D45   D(31,9,19,30)           0.3025         -DE/DX =    0.0                 !
 ! D46   D(2,10,11,1)          105.2321         -DE/DX =    0.0                 !
 ! D47   D(2,10,11,6)         -133.0813         -DE/DX =    0.0                 !
 ! D48   D(2,10,11,21)          -9.6747         -DE/DX =    0.0                 !
 ! D49   D(12,10,11,1)         -17.236          -DE/DX =    0.0                 !
 ! D50   D(12,10,11,6)         104.4506         -DE/DX =    0.0                 !
 ! D51   D(12,10,11,21)       -132.1428         -DE/DX =    0.0                 !
 ! D52   D(20,10,11,1)        -138.3768         -DE/DX =    0.0                 !
 ! D53   D(20,10,11,6)         -16.6902         -DE/DX =    0.0                 !
 ! D54   D(20,10,11,21)        106.7163         -DE/DX =    0.0                 !
 ! D55   D(2,10,12,3)            6.715          -DE/DX =    0.0                 !
 ! D56   D(2,10,12,13)        -111.9382         -DE/DX =    0.0                 !
 ! D57   D(2,10,12,22)         127.8222         -DE/DX =    0.0                 !
 ! D58   D(11,10,12,3)         126.1895         -DE/DX =    0.0                 !
 ! D59   D(11,10,12,13)          7.5363         -DE/DX =    0.0                 !
 ! D60   D(11,10,12,22)       -112.7033         -DE/DX =    0.0                 !
 ! D61   D(20,10,12,3)        -112.0527         -DE/DX =    0.0                 !
 ! D62   D(20,10,12,13)        129.294          -DE/DX =    0.0                 !
 ! D63   D(20,10,12,22)          9.0545         -DE/DX =    0.0                 !
 ! D64   D(3,12,13,1)         -112.0121         -DE/DX =    0.0                 !
 ! D65   D(3,12,13,14)         127.3408         -DE/DX =    0.0                 !
 ! D66   D(3,12,13,23)           3.2008         -DE/DX =    0.0                 !
 ! D67   D(10,12,13,1)           4.5033         -DE/DX =    0.0                 !
 ! D68   D(10,12,13,14)       -116.1438         -DE/DX =    0.0                 !
 ! D69   D(10,12,13,23)        119.7162         -DE/DX =    0.0                 !
 ! D70   D(22,12,13,1)         124.9925         -DE/DX =    0.0                 !
 ! D71   D(22,12,13,14)          4.3453         -DE/DX =    0.0                 !
 ! D72   D(22,12,13,23)       -119.7947         -DE/DX =    0.0                 !
 ! D73   D(1,13,14,4)          176.9159         -DE/DX =    0.0                 !
 ! D74   D(1,13,14,24)          57.1187         -DE/DX =    0.0                 !
 ! D75   D(1,13,14,25)         -63.3835         -DE/DX =    0.0                 !
 ! D76   D(12,13,14,4)         -63.0655         -DE/DX =    0.0                 !
 ! D77   D(12,13,14,24)        177.1373         -DE/DX =    0.0                 !
 ! D78   D(12,13,14,25)         56.6352         -DE/DX =    0.0                 !
 ! D79   D(23,13,14,4)          61.6429         -DE/DX =    0.0                 !
 ! D80   D(23,13,14,24)        -58.1543         -DE/DX =    0.0                 !
 ! D81   D(23,13,14,25)       -178.6564         -DE/DX =    0.0                 !
 ! D82   D(6,15,17,7)           -0.4661         -DE/DX =    0.0                 !
 ! D83   D(6,15,17,18)         180.0015         -DE/DX =    0.0                 !
 ! D84   D(8,15,17,7)          179.2869         -DE/DX =    0.0                 !
 ! D85   D(8,15,17,18)          -0.2455         -DE/DX =    0.0                 !
 ! D86   D(7,17,18,5)            1.0138         -DE/DX =    0.0                 !
 ! D87   D(7,17,18,9)         -179.0667         -DE/DX =    0.0                 !
 ! D88   D(15,17,18,5)        -179.561          -DE/DX =    0.0                 !
 ! D89   D(15,17,18,9)           0.3584         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.160889    0.222464    1.364528
      2          8           0        1.815664   -2.847254    0.324820
      3          8           0        3.944507   -1.795143   -0.612922
      4          8           0        4.089105    1.720563   -1.311989
      5          8           0       -4.334856    1.669149   -0.650446
      6          7           0       -0.066803    0.185564    0.602374
      7          7           0       -1.406184    2.047480    0.356643
      8          7           0       -1.749307   -1.565902   -0.106893
      9          7           0       -3.883075   -0.576530   -0.702138
     10          6           0        1.606729   -1.553357   -0.175363
     11          6           0        1.075635   -0.625324    0.971567
     12          6           0        2.893151   -0.851325   -0.665318
     13          6           0        3.143207    0.305672    0.322772
     14          6           0        3.050633    1.676764   -0.347212
     15          6           0       -1.309211   -0.270391    0.154948
     16          6           0       -0.190099    1.591073    0.714319
     17          6           0       -2.128042    0.909118    0.001803
     18          6           0       -3.502797    0.771815   -0.458081
     19          6           0       -3.006070   -1.632375   -0.514577
     20          1           0        0.862117   -1.680911   -1.006457
     21          1           0        0.811369   -1.231871    1.889743
     22          1           0        2.767676   -0.461064   -1.710357
     23          1           0        4.135685    0.192395    0.839368
     24          1           0        3.187796    2.483109    0.421237
     25          1           0        2.052824    1.808933   -0.845503
     26          1           0        2.650151   -2.854949    0.814835
     27          1           0        4.709576   -1.380596   -1.032546
     28          1           0        0.646630    2.201679    1.075779
     29          1           0        4.093069    2.615623   -1.671659
     30          1           0       -3.404447   -2.648093   -0.732123
     31          1           0       -4.812919   -0.752518   -1.010854
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.259346   0.000000
     3  O    3.341008   2.553090   0.000000
     4  O    3.622991   5.358417   3.587449   0.000000
     5  O    6.953252   7.692719   8.974997   8.450053   0.000000
     6  N    2.354751   3.580322   4.635812   4.826239   4.689015
     7  N    4.131649   5.860011   6.658506   5.752340   3.120013
     8  N    4.544553   3.812776   5.720851   6.807361   4.176848
     9  N    6.437313   6.219844   7.922374   8.318907   2.291256
    10  C    2.414932   1.402856   2.390633   4.262941   6.775889
    11  C    1.432110   2.429587   3.479871   4.449586   6.096634
    12  C    2.410291   2.474891   1.413820   2.909140   7.654873
    13  C    1.434269   3.421011   2.435370   2.359891   7.663396
    14  C    2.415923   4.737458   3.594961   1.418145   7.391716
    15  C    3.707773   4.053877   5.524133   5.937813   3.683070
    16  C    2.796964   4.886056   5.506632   4.736484   4.364366
    17  C    4.552301   5.455959   6.675834   6.406045   2.423448
    18  C    5.975033   6.480479   7.878805   7.698458   1.238763
    19  C    5.802493   5.042780   6.953177   7.887938   3.561488
    20  H    3.306238   2.010449   3.109509   4.698599   6.193397
    21  H    2.052352   2.463139   4.049341   5.450827   6.430561
    22  H    3.207852   3.277526   2.090230   2.581544   7.490473
    23  H    2.043652   3.858331   2.469008   2.639282   8.726420
    24  H    2.656097   5.504981   4.466042   2.097119   7.642076
    25  H    2.722645   4.806868   4.076999   2.090899   6.392186
    26  H    3.164176   0.967752   2.199326   5.246835   8.450138
    27  H    3.848580   3.516853   0.966056   3.174943   9.552418
    28  H    2.508714   5.236631   5.449980   4.217054   5.298928
    29  H    4.321916   6.246240   4.538485   0.964629   8.542166
    30  H    6.603711   5.329760   7.399247   8.693372   4.417115
    31  H    7.431488   7.078845   8.828245   9.244070   2.494576
                    6          7          8          9         10
     6  N    0.000000
     7  N    2.306741   0.000000
     8  N    2.530121   3.659115   0.000000
     9  N    4.104446   3.760510   2.426136   0.000000
    10  C    2.535632   4.725114   3.356758   5.600860   0.000000
    11  C    1.448796   3.698843   3.166712   5.233783   1.568041
    12  C    3.382825   5.285050   4.730209   6.781896   1.545247
    13  C    3.224402   4.871550   5.255863   7.155233   2.462700
    14  C    3.583825   4.527258   5.797591   7.299289   3.542326
    15  C    1.397019   2.328650   1.393051   2.730036   3.202782
    16  C    1.415340   1.347257   3.615523   4.510313   3.729285
    17  C    2.265596   1.393864   2.506188   2.404750   4.477018
    18  C    3.643392   2.585900   2.943294   1.422045   5.620819
    19  C    3.632048   4.106092   1.322905   1.385326   4.625929
    20  H    2.633431   4.572103   2.764413   4.881507   1.123136
    21  H    2.106568   4.245242   3.264229   5.402326   2.236206
    22  H    3.714987   5.290216   4.918832   6.727729   2.212942
    23  H    4.209170   5.864015   6.214511   8.201707   3.236193
    24  H    3.987974   4.615041   6.406902   7.785922   4.375930
    25  H    3.037185   3.669714   5.137242   6.398898   3.457323
    26  H    4.083100   6.379468   4.676159   7.083463   1.939939
    27  H    5.285794   7.147312   6.527507   8.636512   3.223704
    28  H    2.190392   2.180592   4.618863   5.603362   4.072768
    29  H    5.327377   5.888852   7.353026   8.645732   5.079486
    30  H    4.577156   5.217937   2.074015   2.126348   5.159487
    31  H    5.099815   4.616912   3.296127   0.995432   6.523132
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.456386   0.000000
    13  C    2.358504   1.541911   0.000000
    14  C    3.307477   2.552885   1.528836   0.000000
    15  C    2.545651   4.320898   4.492665   4.801231   0.000000
    16  C    2.565283   4.168349   3.593953   3.411237   2.242846
    17  C    3.682188   5.362517   5.315377   5.246882   1.444016
    18  C    4.995792   6.601944   6.707934   6.616545   2.504759
    19  C    4.459046   5.952610   6.501598   6.903772   2.276531
    20  H    2.252206   2.220290   3.304048   4.061796   2.837797
    21  H    1.131717   3.317675   3.202641   4.298655   2.903587
    22  H    3.175327   1.122566   2.205112   2.551183   4.487397
    23  H    3.170180   2.212989   1.124596   2.188300   5.507222
    24  H    3.798216   3.519356   2.180119   1.122284   5.279749
    25  H    3.190964   2.795637   2.193990   1.123114   4.077717
    26  H    2.734025   2.502880   3.236472   4.695440   4.774090
    27  H    4.218107   1.927274   2.670935   3.545309   6.234460
    28  H    2.861268   4.171223   3.224090   2.842476   3.283957
    29  H    5.157062   3.804241   3.196226   1.929323   6.391416
    30  H    5.202431   6.549242   7.260117   7.779499   3.290953
    31  H    6.214599   7.714445   8.136231   8.256953   3.723910
                   16         17         18         19         20
    16  C    0.000000
    17  C    2.174481   0.000000
    18  C    3.608278   1.456123   0.000000
    19  C    4.453144   2.738023   2.455619   0.000000
    20  H    3.843710   4.082388   5.036770   3.899636   0.000000
    21  H    3.217697   4.097352   5.304626   4.529238   2.931243
    22  H    4.340364   5.364415   6.512067   6.011489   2.369528
    23  H    4.548005   6.359991   7.769524   7.494505   4.199118
    24  H    3.505967   5.559812   6.961735   7.495127   4.978570
    25  H    2.740660   4.359730   5.664859   6.127359   3.690895
    26  H    5.276764   6.136804   7.254826   5.937580   2.809366
    27  H    5.990757   7.284620   8.509168   7.737110   3.859250
    28  H    1.097091   3.243909   4.649191   5.529143   4.410969
    29  H    5.008804   6.664447   7.910092   8.353567   5.416802
    30  H    5.513143   3.849884   3.432280   1.112525   4.383408
    31  H    5.462518   3.315881   2.084603   2.070058   5.750474
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.169174   0.000000
    23  H    3.766019   2.966404   0.000000
    24  H    4.648118   3.659009   2.514100   0.000000
    25  H    4.274258   2.532168   3.128945   1.829564   0.000000
    26  H    2.677860   3.481536   3.390238   5.379484   4.986514
    27  H    4.874209   2.252985   2.511516   4.399717   4.155287
    28  H    3.532555   4.399044   4.033189   2.639158   2.413080
    29  H    6.185172   3.350248   3.489857   2.284139   2.344329
    30  H    5.162651   6.620811   8.209235   8.433098   7.046967
    31  H    6.346326   7.618377   9.186603   8.748234   7.329857
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.134926   0.000000
    28  H    5.445335   5.812508   0.000000
    29  H    6.179953   4.093691   4.426929   0.000000
    30  H    6.252522   8.217917   6.572672   9.208809   0.000000
    31  H    7.965599   9.543210   6.548892   9.544509   2.377958
                   31
    31  H    0.000000
 Stoichiometry    C10H12N4O5
 Framework group  C1[X(C10H12N4O5)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.878194   -0.379002    1.408642
      2          8           0       -1.736599    2.685107    0.306586
      3          8           0       -3.770746    1.464147   -0.636691
      4          8           0       -3.654205   -2.066761   -1.260312
      5          8           0        4.733767   -1.399591   -0.485583
      6          7           0        0.352499   -0.198943    0.676221
      7          7           0        1.824543   -1.965106    0.489656
      8          7           0        1.916638    1.653064   -0.048383
      9          7           0        4.124161    0.806482   -0.592699
     10          6           0       -1.428576    1.399268   -0.162185
     11          6           0       -0.850201    0.535771    1.011957
     12          6           0       -2.654221    0.596992   -0.654055
     13          6           0       -2.836228   -0.553985    0.355704
     14          6           0       -2.636197   -1.928674   -0.282699
     15          6           0        1.565937    0.335177    0.235827
     16          6           0        0.573792   -1.589394    0.820660
     17          6           0        2.468850   -0.785741    0.119759
     18          6           0        3.837147   -0.560191   -0.324294
     19          6           0        3.171507    1.800641   -0.440303
     20          1           0       -0.682442    1.562292   -0.985677
     21          1           0       -0.643687    1.178735    1.920104
     22          1           0       -2.485498    0.194913   -1.688473
     23          1           0       -3.841952   -0.501144    0.856147
     24          1           0       -2.727241   -2.726502    0.501331
     25          1           0       -1.624089   -1.999592   -0.764355
     26          1           0       -2.576836    2.643395    0.784922
     27          1           0       -4.497940    0.987290   -1.057476
     28          1           0       -0.222737   -2.250541    1.184027
     29          1           0       -3.589025   -2.967145   -1.600267
     30          1           0        3.499840    2.837458   -0.674657
     31          1           0        5.043687    1.041976   -0.892533
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7284495      0.2311925      0.1932763

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --   -1.56281  -1.52479  -1.45966  -1.42395  -1.40528
 Alpha  occ. eigenvalues --   -1.38789  -1.37594  -1.26578  -1.23882  -1.16658
 Alpha  occ. eigenvalues --   -1.10758  -1.10042  -0.98056  -0.91451  -0.91137
 Alpha  occ. eigenvalues --   -0.87223  -0.83853  -0.79521  -0.73293  -0.72407
 Alpha  occ. eigenvalues --   -0.71705  -0.70578  -0.68270  -0.67977  -0.64879
 Alpha  occ. eigenvalues --   -0.62961  -0.61678  -0.60803  -0.59676  -0.58479
 Alpha  occ. eigenvalues --   -0.57564  -0.57062  -0.56287  -0.55597  -0.54493
 Alpha  occ. eigenvalues --   -0.53429  -0.52802  -0.51851  -0.50564  -0.49795
 Alpha  occ. eigenvalues --   -0.46768  -0.46417  -0.44748  -0.43788  -0.42449
 Alpha  occ. eigenvalues --   -0.42105  -0.41735  -0.41531  -0.40930  -0.38500
 Alpha  occ. eigenvalues --   -0.33093
 Alpha virt. eigenvalues --   -0.01740   0.01897   0.03017   0.04515   0.04774
 Alpha virt. eigenvalues --    0.06302   0.08808   0.08859   0.09185   0.09578
 Alpha virt. eigenvalues --    0.10129   0.10541   0.10832   0.11406   0.12233
 Alpha virt. eigenvalues --    0.12372   0.12492   0.12664   0.13061   0.13236
 Alpha virt. eigenvalues --    0.13584   0.13855   0.13876   0.14802   0.15460
 Alpha virt. eigenvalues --    0.15767   0.17556   0.18357   0.18757   0.19373
 Alpha virt. eigenvalues --    0.20212   0.20394   0.20475   0.22268   0.22687
 Alpha virt. eigenvalues --    0.23380   0.24887
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  O    6.262144   0.000000   0.000000   0.000000   0.000000   0.000000
     2  O    0.000000   6.288685   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   6.319893   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   6.335644   0.000000   0.000000
     5  O    0.000000   0.000000   0.000000   0.000000   6.318649   0.000000
     6  N    0.000000   0.000000   0.000000   0.000000   0.000000   5.171035
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
              7          8          9         10         11         12
     1  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    5.066566   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   5.173196   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   5.336129   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   3.980825   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   3.878830   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   4.023599
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             13         14         15         16         17         18
     1  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    4.019027   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   4.044012   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   3.982152   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   4.081391   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   4.213047   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   3.619267
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             19         20         21         22         23         24
     1  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    3.928297   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.845231   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.844018   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.882488   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.863461   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.916232
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             25         26         27         28         29         30
     1  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.920447   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.778316   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.775648   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.787130   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.785460   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.812131
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             31
     1  O    0.000000
     2  O    0.000000
     3  O    0.000000
     4  O    0.000000
     5  O    0.000000
     6  N    0.000000
     7  N    0.000000
     8  N    0.000000
     9  N    0.000000
    10  C    0.000000
    11  C    0.000000
    12  C    0.000000
    13  C    0.000000
    14  C    0.000000
    15  C    0.000000
    16  C    0.000000
    17  C    0.000000
    18  C    0.000000
    19  C    0.000000
    20  H    0.000000
    21  H    0.000000
    22  H    0.000000
    23  H    0.000000
    24  H    0.000000
    25  H    0.000000
    26  H    0.000000
    27  H    0.000000
    28  H    0.000000
    29  H    0.000000
    30  H    0.000000
    31  H    0.747051
 Mulliken atomic charges:
              1
     1  O   -0.262144
     2  O   -0.288685
     3  O   -0.319893
     4  O   -0.335644
     5  O   -0.318649
     6  N   -0.171035
     7  N   -0.066566
     8  N   -0.173196
     9  N   -0.336129
    10  C    0.019175
    11  C    0.121170
    12  C   -0.023599
    13  C   -0.019027
    14  C   -0.044012
    15  C    0.017848
    16  C   -0.081391
    17  C   -0.213047
    18  C    0.380733
    19  C    0.071703
    20  H    0.154769
    21  H    0.155982
    22  H    0.117512
    23  H    0.136539
    24  H    0.083768
    25  H    0.079553
    26  H    0.221684
    27  H    0.224352
    28  H    0.212870
    29  H    0.214540
    30  H    0.187869
    31  H    0.252949
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  O   -0.262144
     2  O   -0.067001
     3  O   -0.095541
     4  O   -0.121104
     5  O   -0.318649
     6  N   -0.171035
     7  N   -0.066566
     8  N   -0.173196
     9  N   -0.083180
    10  C    0.173944
    11  C    0.277152
    12  C    0.093914
    13  C    0.117513
    14  C    0.119309
    15  C    0.017848
    16  C    0.131478
    17  C   -0.213047
    18  C    0.380733
    19  C    0.259572
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -3.1068    Y=              1.5605    Z=             -1.2106  Tot=              3.6814
 N-N= 8.666688945815D+02 E-N=-1.410945663482D+03  KE=-2.442668399790D+02
 1|1|UNPC-DESKTOP-79UADGC|FOpt|RAM1|ZDO|C10H12N4O5|ALEJANDRO MORALES|23
 -Feb-2022|0||# opt am1 geom=connectivity||Molecule Name||0,1|O,2.16088
 88082,0.2224638935,1.3645275522|O,1.8156637206,-2.8472536053,0.3248200
 573|O,3.9445067188,-1.7951425607,-0.6129218134|O,4.0891048884,1.720563
 4206,-1.31198916|O,-4.3348559612,1.6691489165,-0.650446169|N,-0.066803
 0671,0.1855644498,0.6023742312|N,-1.4061843551,2.0474796766,0.35664265
 96|N,-1.7493073122,-1.5659015188,-0.1068928781|N,-3.8830753672,-0.5765
 30324,-0.7021380519|C,1.6067286156,-1.5533569576,-0.1753629743|C,1.075
 6354055,-0.6253243449,0.9715671774|C,2.8931506435,-0.8513245946,-0.665
 317749|C,3.1432066902,0.3056718447,0.3227716308|C,3.0506333358,1.67676
 36095,-0.3472119947|C,-1.3092110566,-0.2703912973,0.1549482865|C,-0.19
 0099477,1.5910731536,0.714319312|C,-2.1280424853,0.9091181178,0.001802
 772|C,-3.5027965146,0.7718153886,-0.4580812118|C,-3.0060695586,-1.6323
 753625,-0.5145772903|H,0.862116529,-1.6809108706,-1.006456597|H,0.8113
 685157,-1.2318714108,1.8897434887|H,2.767676147,-0.4610636739,-1.71035
 71539|H,4.1356845979,0.1923951133,0.8393683284|H,3.1877958784,2.483109
 2355,0.421237268|H,2.052824348,1.808933348,-0.8455029173|H,2.650151433
 2,-2.8549489127,0.8148345947|H,4.7095757634,-1.3805955796,-1.032545619
 9|H,0.6466298756,2.2016790253,1.0757789607|H,4.0930686094,2.6156229253
 ,-1.6716585061|H,-3.4044467768,-2.648092717,-0.73212251|H,-4.812918592
 4,-0.7525183884,-1.0108537228||Version=IA32W-G09RevA.02|State=1-A|HF=-
 0.2114122|RMSD=5.759e-009|RMSF=8.061e-006|Dipole=1.1816651,-0.7096968,
 -0.4447729|PG=C01 [X(C10H12N4O5)]||@


 COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP.
 Job cpu time:  0 days  0 hours  0 minutes 35.0 seconds.
 File lengths (MBytes):  RWF=      9 Int=      0 D2E=      0 Chk=      3 Scr=      1
 Normal termination of Gaussian 09 at Wed Feb 23 10:55:10 2022.
